MMsINC Database Search


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

MMsINC code: MMs00325086

Type: Neutral
Formula: C₁₃H₆N₂O₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C13H6N2O6/c16-13-9-5-7(14(17)18)1-3-11(9)21-12-4-2-8(15(19)20)6-10(12)13/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2322 kcal/mol

Physical Properties
Molecular Weight: 286.199 g/mol	logS: -5.5871	SlogP: 2.8397	Reactive groups: 0

Topological Properties
Globularity: 0.00455143	Sterimol/B1: 2.16258	Sterimol/B2: 2.44271	Sterimol/B3: 3.21055
Sterimol/B4: 5.20237	Sterimol/L: 15.5218

Surface and Volume Properties
Accessible surface: 453.446	Positive charged surface: 164.352	Negative charged surface: 289.094	Volume: 220.375
Hydrophobic surface: 251.492	Hydrophilic surface: 201.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.