logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MAYBRIDGE-ZINC00166534

 MMsINC code: MMs02145219
Type: Neutral
Formula: C12H6Cl3NO3
SMILES:   Clc1cccc(Cl)c1Oc1ccc([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C12H6Cl3NO3/c13-8-2-1-3-9(14)12(8)19-11-5-4-7(16(17)18)6-10(11)15/h1-6H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.543 g/mol  logS: -6.16069  SlogP: 5.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129138  Sterimol/B1: 3.54791  Sterimol/B2: 4.74219  Sterimol/B3: 4.75851
  Sterimol/B4: 6.04779  Sterimol/L: 13.6116 
 
 Surface and Volume Properties
  Accessible surface: 473.629  Positive charged surface: 126.4  Negative charged surface: 347.23  Volume: 242
  Hydrophobic surface: 392.138  Hydrophilic surface: 81.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.