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


CHEMBRIDGE-ZINC00284400

 MMsINC code: MMs00601220
Type: Neutral
Formula: C8H5Cl2N3O2
SMILES:   Clc1c([N+](=O)[O-])c2[nH]c(nc2cc1Cl)C
InChI:   InChI=1/C8H5Cl2N3O2/c1-3-11-5-2-4(9)6(10)8(13(14)15)7(5)12-3/h2H,1H3,(H,11,12)

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)=33.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.053 g/mol  logS: -4.05568  SlogP: 3.08632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313464  Sterimol/B1: 2.86488  Sterimol/B2: 2.86539  Sterimol/B3: 4.41327
  Sterimol/B4: 4.79851  Sterimol/L: 11.6368 
 
 Surface and Volume Properties
  Accessible surface: 398.114  Positive charged surface: 135.42  Negative charged surface: 262.694  Volume: 183.625
  Hydrophobic surface: 278.136  Hydrophilic surface: 119.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.