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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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1
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Rotatable bonds
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1
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Topological polar surface area
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114.41
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Molecular weight
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323.08
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XLogP
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2.47
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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)C
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Isomeric SMILES
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Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)C
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InChI
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InChI=1S/C16H13N5OS/c1-8-3-5-10(6-4-8)21-7-18-12-11-14(17)19-9(2)20-15(11)23-13(12)16(21)22/h3-7H,1-2H3,(H2,17,19,20)
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InChI Key
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RIMQNIZNDUNPQK-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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