MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02859247

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1ccc[n+]([O-])c1

InChI:

InChI=1/C13H10N2O4/c16-12(10-4-2-6-15(19)8-10)14-11-5-1-3-9(7-11)13(17)18/h1-8H,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8924 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -2.65987	SlogP: -0.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0205462	Sterimol/B1: 2.18848	Sterimol/B2: 2.44059	Sterimol/B3: 3.28014
Sterimol/B4: 6.46674	Sterimol/L: 15.0839

Surface and Volume Properties
Accessible surface: 460.907	Positive charged surface: 190.083	Negative charged surface: 270.824	Volume: 226.625
Hydrophobic surface: 292.264	Hydrophilic surface: 168.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02859246
PUBCHEM-ZINC02032244