MMsINC Database Search


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

MMsINC code: MMs01224154

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)cc(Cl)c1

InChI:

InChI=1/C13H7Cl3N2O3/c14-7-3-8(15)5-9(4-7)17-13(19)11-6-10(18(20)21)1-2-12(11)16/h1-6H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7818 kcal/mol

Physical Properties
Molecular Weight: 345.569 g/mol	logS: -6.34797	SlogP: 4.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0172437	Sterimol/B1: 2.93253	Sterimol/B2: 3.1055	Sterimol/B3: 4.92885
Sterimol/B4: 5.22049	Sterimol/L: 14.6013

Surface and Volume Properties
Accessible surface: 519.532	Positive charged surface: 146.912	Negative charged surface: 372.62	Volume: 263.125
Hydrophobic surface: 408.947	Hydrophilic surface: 110.585

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.