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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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2
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Rotatable bonds
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1
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Topological polar surface area
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140.43
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Molecular weight
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324.08
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XLogP
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2.06
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)N
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Isomeric SMILES
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Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)N
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InChI
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InChI=1S/C15H12N6OS/c1-7-2-4-8(5-3-7)21-6-18-10-9-12(16)19-15(17)20-13(9)23-11(10)14(21)22/h2-6H,1H3,(H4,16,17,19,20)
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InChI Key
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NGINYBBVZOLUBV-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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