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MMsINC code: MMs01574022

Type: Tautomer
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1

InChI:

InChI=1/C13H10N2O3/c16-13-7-6-12(15(17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-9,16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2272 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -3.7379	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.0254643	Sterimol/B1: 2.65533	Sterimol/B2: 2.82223	Sterimol/B3: 4.06873
Sterimol/B4: 4.61343	Sterimol/L: 15.2209

Surface and Volume Properties
Accessible surface: 454.462	Positive charged surface: 220.05	Negative charged surface: 234.411	Volume: 221.125
Hydrophobic surface: 323.185	Hydrophilic surface: 131.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01574021
ENAMINE-ZINC05004321