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


PUBCHEM-ZINC05785102

 MMsINC code: MMs03385127
Type: Neutral
Formula: C6H4ClN2+
SMILES:   Clc1cc([N+]#N)ccc1
InChI:   InChI=1/C6H4ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4H/q+1

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)=31.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.565 g/mol  logS: -2.15979  SlogP: 2.82458  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.34819e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09904  Sterimol/B3: 2.48231
  Sterimol/B4: 5.79301  Sterimol/L: 9.64618 
 
 Surface and Volume Properties
  Accessible surface: 302.672  Positive charged surface: 98.4946  Negative charged surface: 204.177  Volume: 121.75
  Hydrophobic surface: 233.979  Hydrophilic surface: 68.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.