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MMsINC code: MMs01753168

Type: Tautomer
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(\C=C(/O)\Nc1ccccc1C#N)C

InChI:

InChI=1/C11H10N2O2/c1-8(14)6-11(15)13-10-5-3-2-4-9(10)7-12/h2-6,13,15H,1H3/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3845 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.10684	SlogP: 1.95858	Reactive groups: 1

Topological Properties
Globularity: 0.067807	Sterimol/B1: 2.33515	Sterimol/B2: 4.17175	Sterimol/B3: 4.29743
Sterimol/B4: 5.52708	Sterimol/L: 13.0176

Surface and Volume Properties
Accessible surface: 419.305	Positive charged surface: 233.383	Negative charged surface: 185.922	Volume: 196.125
Hydrophobic surface: 268.102	Hydrophilic surface: 151.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01753166
IBS-ZINC00547898