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


PUBCHEM-ZINC03610193

 MMsINC code: MMs03021693
Type: Neutral
Formula: C12H14Cl2N2
SMILES:   Clc1cc(\N=C\2/N(CCC/2)CC)ccc1Cl
InChI:   InChI=1/C12H14Cl2N2/c1-2-16-7-3-4-12(16)15-9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7H2,1H3/b15-12-

Download   format file 
Drug Similarity  |  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)=57.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.164 g/mol  logS: -3.60407  SlogP: 4.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214259  Sterimol/B1: 2.02192  Sterimol/B2: 3.56445  Sterimol/B3: 4.05395
  Sterimol/B4: 6.91055  Sterimol/L: 13.116 
 
 Surface and Volume Properties
  Accessible surface: 448.585  Positive charged surface: 242.995  Negative charged surface: 205.59  Volume: 235
  Hydrophobic surface: 408.039  Hydrophilic surface: 40.546
 
 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.