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PUBCHEM-ZINC04880536

MMsINC code: MMs03181572

Type: Tautomer
Formula: C₉H₆N₂O₂

SMILES:

O=C1CC(=N)c2ncccc2C1=O

InChI:

InChI=1/C9H6N2O2/c10-6-4-7(12)9(13)5-2-1-3-11-8(5)6/h1-3,10H,4H2/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9583 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.159 g/mol	logS: -1.45235	SlogP: 0.60497	Reactive groups: 0

Topological Properties
Globularity: 0.0375256	Sterimol/B1: 2.63083	Sterimol/B2: 2.95702	Sterimol/B3: 4.20922
Sterimol/B4: 4.60177	Sterimol/L: 10.1286

Surface and Volume Properties
Accessible surface: 336.059	Positive charged surface: 187.43	Negative charged surface: 148.629	Volume: 152.875
Hydrophobic surface: 172.943	Hydrophilic surface: 163.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03181571
PUBCHEM-ZINC04880536