MMsINC Database Search


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MMsINC code: MMs02656755

Type: Tautomer
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(\C(=C(\O)/N)\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/h1-10,18H,16H2/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6756 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.3945	SlogP: 2.7548	Reactive groups: 1

Topological Properties
Globularity: 0.233309	Sterimol/B1: 2.34732	Sterimol/B2: 3.58618	Sterimol/B3: 3.88769
Sterimol/B4: 7.35818	Sterimol/L: 11.6796

Surface and Volume Properties
Accessible surface: 456.095	Positive charged surface: 251.013	Negative charged surface: 205.082	Volume: 236.125
Hydrophobic surface: 342.122	Hydrophilic surface: 113.973

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02656753
PUBCHEM-ZINC00331456