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MMsINC code: MMs01753167

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)=53.1602 kcal/mol

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

Topological Properties
Globularity: 0.111368	Sterimol/B1: 2.53922	Sterimol/B2: 4.13778	Sterimol/B3: 4.33211
Sterimol/B4: 4.87236	Sterimol/L: 12.3096

Surface and Volume Properties
Accessible surface: 410.692	Positive charged surface: 225.717	Negative charged surface: 184.974	Volume: 194.875
Hydrophobic surface: 270.57	Hydrophilic surface: 140.122

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