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MMsINC code: MMs02333421

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C(NC(=O)\C=C(/O)\c1cccnc1)c1ccccc1

InChI:

InChI=1/C15H12N2O3/c18-13(12-7-4-8-16-10-12)9-14(19)17-15(20)11-5-2-1-3-6-11/h1-10,18H,(H,17,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8597 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.60798	SlogP: 1.9371	Reactive groups: 0

Topological Properties
Globularity: 2.31514e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10372	Sterimol/B3: 3.30446
Sterimol/B4: 4.94364	Sterimol/L: 17.0227

Surface and Volume Properties
Accessible surface: 495.578	Positive charged surface: 284.671	Negative charged surface: 210.907	Volume: 252.75
Hydrophobic surface: 377.621	Hydrophilic surface: 117.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02333417
NCID-ZINC01704683