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


APOLLO-ZINC00161412

 MMsINC code: MMs00046210
Type: Neutral
Formula: C7H5Cl2NO2
SMILES:   Clc1cc([N+](=O)[O-])cc(Cl)c1C
InChI:   InChI=1/C7H5Cl2NO2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,1H3

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)=36.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.028 g/mol  logS: -3.80416  SlogP: 3.21002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185688  Sterimol/B1: 2.10157  Sterimol/B2: 2.51205  Sterimol/B3: 4.74514
  Sterimol/B4: 4.74534  Sterimol/L: 10.1421 
 
 Surface and Volume Properties
  Accessible surface: 345.865  Positive charged surface: 93.5107  Negative charged surface: 252.354  Volume: 156.375
  Hydrophobic surface: 263.482  Hydrophilic surface: 82.383
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.