MMsINC Database Search


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

MMsINC code: MMs01086447

Type: Neutral
Formula: C₁₃H₈ClN₃O₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H8ClN3O5/c14-12-6-5-10(17(21)22)7-11(12)13(18)15-8-1-3-9(4-2-8)16(19)20/h1-7H,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.491 kcal/mol

Physical Properties
Molecular Weight: 321.676 g/mol	logS: -5.66962	SlogP: 3.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0158771	Sterimol/B1: 2.13601	Sterimol/B2: 3.24061	Sterimol/B3: 4.4656
Sterimol/B4: 5.66559	Sterimol/L: 16.018

Surface and Volume Properties
Accessible surface: 497.497	Positive charged surface: 164.37	Negative charged surface: 333.127	Volume: 250.25
Hydrophobic surface: 305.63	Hydrophilic surface: 191.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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.