MMsINC Database Search


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

MMsINC code: MMs02323410

Type: Neutral
Formula: C₁₃H₈N₂O₆

SMILES:

O(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H8N2O6/c16-13(9-4-2-1-3-5-9)21-12-7-6-10(14(17)18)8-11(12)15(19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4986 kcal/mol

Physical Properties
Molecular Weight: 288.215 g/mol	logS: -5.0794	SlogP: 2.7222	Reactive groups: 0

Topological Properties
Globularity: 0.0753207	Sterimol/B1: 3.57484	Sterimol/B2: 3.7541	Sterimol/B3: 3.91174
Sterimol/B4: 5.29494	Sterimol/L: 15.5482

Surface and Volume Properties
Accessible surface: 475.079	Positive charged surface: 180.465	Negative charged surface: 294.614	Volume: 234.75
Hydrophobic surface: 300.612	Hydrophilic surface: 174.467

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.