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


PUBCHEM-ZINC05116502

 MMsINC code: MMs03204234
Type: Neutral
Formula: C6H9ClN2
SMILES:   ClCCn1ccnc1C
InChI:   InChI=1/C6H9ClN2/c1-6-8-3-5-9(6)4-2-7/h3,5H,2,4H2,1H3

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)=8.53578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.605 g/mol  logS: -0.64068  SlogP: 1.69672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160568  Sterimol/B1: 2.14241  Sterimol/B2: 2.7192  Sterimol/B3: 2.72808
  Sterimol/B4: 6.12911  Sterimol/L: 10.4542 
 
 Surface and Volume Properties
  Accessible surface: 327.784  Positive charged surface: 196.532  Negative charged surface: 131.252  Volume: 137.875
  Hydrophobic surface: 219.307  Hydrophilic surface: 108.477
 
 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.