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MMsINC code: MMs02427887

Type: Tautomer
Formula: C₁₅H₁₂N₂O₄

SMILES:

O=C(\C=C(\O)/c1cc([N+](=O)[O-])ccc1)c1ccc(N)cc1

InChI:

InChI=1/C15H12N2O4/c16-12-6-4-10(5-7-12)14(18)9-15(19)11-2-1-3-13(8-11)17(20)21/h1-9,19H,16H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.847 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.1487	SlogP: 2.9588	Reactive groups: 1

Topological Properties
Globularity: 0.0608878	Sterimol/B1: 2.26517	Sterimol/B2: 2.75426	Sterimol/B3: 5.57002
Sterimol/B4: 6.37894	Sterimol/L: 15.8471

Surface and Volume Properties
Accessible surface: 496.989	Positive charged surface: 247.493	Negative charged surface: 249.495	Volume: 253.625
Hydrophobic surface: 296.253	Hydrophilic surface: 200.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02427885
NCID-ZINC05011925