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


PUBCHEM-ZINC04795520

 MMsINC code: MMs03172308
Type: Neutral
Formula: C15H13Cl2N
SMILES:   Clc1cc(Cl)ccc1\C=N\c1cc(ccc1C)C
InChI:   InChI=1/C15H13Cl2N/c1-10-3-4-11(2)15(7-10)18-9-12-5-6-13(16)8-14(12)17/h3-9H,1-2H3/b18-9+

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)=62.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.182 g/mol  logS: -5.41259  SlogP: 5.36084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486121  Sterimol/B1: 2.06867  Sterimol/B2: 3.04071  Sterimol/B3: 3.41046
  Sterimol/B4: 7.18603  Sterimol/L: 15.4051 
 
 Surface and Volume Properties
  Accessible surface: 500.335  Positive charged surface: 241.637  Negative charged surface: 258.698  Volume: 260.25
  Hydrophobic surface: 490.098  Hydrophilic surface: 10.237
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.