MMsINC Database Search


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MMsINC code: MMs02196425

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C(CC(=O)NC(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C15H12N2O3/c18-13(11-5-2-1-3-6-11)9-14(19)17-15(20)12-7-4-8-16-10-12/h1-8,10H,9H2,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4693 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.64135	SlogP: 1.611	Reactive groups: 0

Topological Properties
Globularity: 0.00250809	Sterimol/B1: 2.37408	Sterimol/B2: 2.37601	Sterimol/B3: 3.40756
Sterimol/B4: 4.54793	Sterimol/L: 17.3282

Surface and Volume Properties
Accessible surface: 502.798	Positive charged surface: 296.784	Negative charged surface: 206.014	Volume: 254.75
Hydrophobic surface: 380.441	Hydrophilic surface: 122.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02196423
NANOSIN-ZINC01509879