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MMsINC code: MMs02196426

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

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

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/h1-10,18H,(H,17,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8799 kcal/mol

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

Topological Properties
Globularity: 0.04124	Sterimol/B1: 2.45586	Sterimol/B2: 3.27082	Sterimol/B3: 3.3063
Sterimol/B4: 7.05899	Sterimol/L: 15.3094

Surface and Volume Properties
Accessible surface: 487.88	Positive charged surface: 301.752	Negative charged surface: 186.128	Volume: 247.5
Hydrophobic surface: 373.369	Hydrophilic surface: 114.511

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:

MMs02196423
NANOSIN-ZINC01509879