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


PUBCHEM-ZINC01633226

 MMsINC code: MMs02817062
Type: Neutral
Formula: C12H12Cl2N2
SMILES:   Clc1cccc(Cl)c1CCc1nccn1C
InChI:   InChI=1/C12H12Cl2N2/c1-16-8-7-15-12(16)6-5-9-10(13)3-2-4-11(9)14/h2-4,7-8H,5-6H2,1H3

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)=33.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.148 g/mol  logS: -3.04791  SlogP: 3.87124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377251  Sterimol/B1: 2.60568  Sterimol/B2: 2.72052  Sterimol/B3: 2.9195
  Sterimol/B4: 6.71849  Sterimol/L: 13.4682 
 
 Surface and Volume Properties
  Accessible surface: 441.396  Positive charged surface: 246.233  Negative charged surface: 195.163  Volume: 230.125
  Hydrophobic surface: 407.385  Hydrophilic surface: 34.011
 
 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.