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


PUBCHEM-ZINC00330929

 MMsINC code: MMs02656582
Type: Neutral
Formula: C6H8ClN2+
SMILES:   Clc1ncc[n+](c1)CC
InChI:   InChI=1/C6H8ClN2/c1-2-9-4-3-8-6(7)5-9/h3-5H,2H2,1H3/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)=36.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.597 g/mol  logS: -0.11098  SlogP: 1.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123601  Sterimol/B1: 2.08068  Sterimol/B2: 3.37132  Sterimol/B3: 3.89323
  Sterimol/B4: 4.33209  Sterimol/L: 9.84639 
 
 Surface and Volume Properties
  Accessible surface: 319.491  Positive charged surface: 208.607  Negative charged surface: 110.884  Volume: 134.25
  Hydrophobic surface: 235.784  Hydrophilic surface: 83.707
 
 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.