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MMsINC code: MMs02656754

Type: Tautomer
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(N)\C(=C(/O)\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,17H,(H2,16,18)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1911 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.59439	SlogP: 2.5982	Reactive groups: 1

Topological Properties
Globularity: 0.120957	Sterimol/B1: 3.48897	Sterimol/B2: 3.49236	Sterimol/B3: 3.67468
Sterimol/B4: 5.40556	Sterimol/L: 14.319

Surface and Volume Properties
Accessible surface: 460.26	Positive charged surface: 272.978	Negative charged surface: 187.283	Volume: 234.875
Hydrophobic surface: 350.226	Hydrophilic surface: 110.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02656753
PUBCHEM-ZINC00331456