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


ASINEX-ZINC02937194

 MMsINC code: MMs00281510
Type: Neutral
Formula: C13H11Cl2N2O+
SMILES:   Clc1cc(ccc1Cl)C(=O)C[n+]1ccn(c1)C=C
InChI:   InChI=1/C13H11Cl2N2O/c1-2-16-5-6-17(9-16)8-13(18)10-3-4-11(14)12(15)7-10/h2-7,9H,1,8H2/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)=70.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.15 g/mol  logS: -3.58354  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608894  Sterimol/B1: 3.19493  Sterimol/B2: 3.39615  Sterimol/B3: 4.1134
  Sterimol/B4: 5.00459  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 490.433  Positive charged surface: 264.965  Negative charged surface: 225.468  Volume: 250.75
  Hydrophobic surface: 354.046  Hydrophilic surface: 136.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.