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


PUBCHEM-ZINC00404791

 MMsINC code: MMs02676687
Type: Neutral
Formula: C5H8ClN2+
SMILES:   Clc1[n+](ccn1C)C
InChI:   InChI=1/C5H8ClN2/c1-7-3-4-8(2)5(7)6/h3-4H,1-2H3/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)=10.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.586 g/mol  logS: -1.08876  SlogP: 1.2214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476243  Sterimol/B1: 2.51223  Sterimol/B2: 2.51325  Sterimol/B3: 4.08581
  Sterimol/B4: 4.10954  Sterimol/L: 9.15591 
 
 Surface and Volume Properties
  Accessible surface: 301.706  Positive charged surface: 243.764  Negative charged surface: 57.9421  Volume: 125.5
  Hydrophobic surface: 205.484  Hydrophilic surface: 96.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.