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MMsINC code: MMs02685831

Type: Tautomer
Formula: C₁₁H₁₂N₂O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)\C=C(/O)\C

InChI:

InChI=1/C11H12N2O4/c1-7-3-4-9(13(16)17)6-10(7)12-11(15)5-8(2)14/h3-6,14H,1-2H3,(H,12,15)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1221 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.72493	SlogP: 2.30352	Reactive groups: 0

Topological Properties
Globularity: 0.0206305	Sterimol/B1: 1.969	Sterimol/B2: 2.28779	Sterimol/B3: 2.73724
Sterimol/B4: 8.24068	Sterimol/L: 13.367

Surface and Volume Properties
Accessible surface: 446.506	Positive charged surface: 225.802	Negative charged surface: 220.704	Volume: 211.625
Hydrophobic surface: 293.541	Hydrophilic surface: 152.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02685828
PUBCHEM-ZINC00449475