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MMsINC code: MMs02333420

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)=83.3802 kcal/mol

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

Topological Properties
Globularity: 0.0298359	Sterimol/B1: 3.13391	Sterimol/B2: 3.47937	Sterimol/B3: 4.32666
Sterimol/B4: 4.79652	Sterimol/L: 15.3726

Surface and Volume Properties
Accessible surface: 485.929	Positive charged surface: 289.841	Negative charged surface: 196.087	Volume: 249.625
Hydrophobic surface: 370.616	Hydrophilic surface: 115.313

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