compound 18 [PMID: 17723296]   Click here for help

GtoPdb Ligand ID: 6443

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 71.69
Molecular weight 276.1
XLogP 2.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C#N)cc(c1)c1ncc2c(n1)nc(cc2)C
Isomeric SMILES COc1cc(C#N)cc(c1)c1ncc2c(n1)nc(cc2)C
InChI InChI=1S/C16H12N4O/c1-10-3-4-12-9-18-15(20-16(12)19-10)13-5-11(8-17)6-14(7-13)21-2/h3-7,9H,1-2H3
InChI Key NGRPBCOEAPBKCI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-methoxy-5-(7-methylpyrido[2,3-d]pyrimidin-2-yl)benzonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL393843
GtoPdb PubChem SID 178103059
PubChem CID 24180510
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