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MMsINC code: MMs01753169

Type: Tautomer
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(CC(=O)Nc1ccccc1C#N)C

InChI:

InChI=1/C11H10N2O2/c1-8(14)6-11(15)13-10-5-3-2-4-9(10)7-12/h2-5H,6H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7927 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.15853	SlogP: 1.47588	Reactive groups: 1

Topological Properties
Globularity: 0.0194528	Sterimol/B1: 2.32338	Sterimol/B2: 2.82671	Sterimol/B3: 4.10131
Sterimol/B4: 5.68678	Sterimol/L: 13.3184

Surface and Volume Properties
Accessible surface: 413.998	Positive charged surface: 232.355	Negative charged surface: 181.643	Volume: 192.875
Hydrophobic surface: 277.038	Hydrophilic surface: 136.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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