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


KEYORGANICS-ZINC03883111

 MMsINC code: MMs02113870
Type: Neutral
Formula: C9H6ClN3O2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])-c1[nH]ncc1
InChI:   InChI=1/C9H6ClN3O2/c10-7-2-1-6(5-9(7)13(14)15)8-3-4-11-12-8/h1-5H,(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)=57.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.619 g/mol  logS: -3.74062  SlogP: 2.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.1145e-07  Sterimol/B1: 2.09708  Sterimol/B2: 2.09945  Sterimol/B3: 2.88443
  Sterimol/B4: 5.988  Sterimol/L: 12.5456 
 
 Surface and Volume Properties
  Accessible surface: 375.406  Positive charged surface: 154.33  Negative charged surface: 221.076  Volume: 181
  Hydrophobic surface: 243.58  Hydrophilic surface: 131.826
 
 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.