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


CHEMBLOCK-ZINC04632437

 MMsINC code: MMs00567512
Type: Neutral
Formula: C9H6ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(-n2ccnc2)cc1
InChI:   InChI=1/C9H6ClN3O2/c10-7-1-2-8(9(5-7)13(14)15)12-4-3-11-6-12/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)=65.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.619 g/mol  logS: -3.23149  SlogP: 2.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768174  Sterimol/B1: 2.42655  Sterimol/B2: 2.96373  Sterimol/B3: 3.04376
  Sterimol/B4: 6.55288  Sterimol/L: 12.471 
 
 Surface and Volume Properties
  Accessible surface: 388.557  Positive charged surface: 169.421  Negative charged surface: 219.137  Volume: 183.125
  Hydrophobic surface: 286.531  Hydrophilic surface: 102.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.