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MMsINC code: MMs03806075

Type: Tautomer
Formula: C₁₅H₁₃NO₃

SMILES:

Oc1ccc(N/C(/O)=C/C(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H13NO3/c17-13-8-6-12(7-9-13)16-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,16-17,19H/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9975 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.1545	SlogP: 3.0864	Reactive groups: 1

Topological Properties
Globularity: 0.0170595	Sterimol/B1: 2.55016	Sterimol/B2: 2.86003	Sterimol/B3: 3.42994
Sterimol/B4: 4.11664	Sterimol/L: 17.0482

Surface and Volume Properties
Accessible surface: 488.288	Positive charged surface: 269.981	Negative charged surface: 218.307	Volume: 242.125
Hydrophobic surface: 363.769	Hydrophilic surface: 124.519

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03806072
PUBCHEM-ZINC06578513