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


CHEMSTAR-ZINC04108265

 MMsINC code: MMs01103093
Type: Neutral
Formula: C6H6ClN3O2
SMILES:   Clc1cc(NN)c([N+](=O)[O-])cc1
InChI:   InChI=1/C6H6ClN3O2/c7-4-1-2-6(10(11)12)5(3-4)9-8/h1-3,9H,8H2

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)=63.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.586 g/mol  logS: -2.61021  SlogP: 1.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197638  Sterimol/B1: 2.37932  Sterimol/B2: 2.39439  Sterimol/B3: 4.74569
  Sterimol/B4: 5.5106  Sterimol/L: 9.78105 
 
 Surface and Volume Properties
  Accessible surface: 342.176  Positive charged surface: 134.814  Negative charged surface: 207.362  Volume: 146.875
  Hydrophobic surface: 184.13  Hydrophilic surface: 158.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.