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


ASINEX-ZINC04587890

 MMsINC code: MMs00354074
Type: Neutral
Formula: C16H9Cl2NO2
SMILES:   Clc1cccc(Cl)c1\C=C/1\N=C(OC\1=O)c1ccccc1
InChI:   InChI=1/C16H9Cl2NO2/c17-12-7-4-8-13(18)11(12)9-14-16(20)21-15(19-14)10-5-2-1-3-6-10/h1-9H/b14-9-

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)=84.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.159 g/mol  logS: -6.52559  SlogP: 4.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465565  Sterimol/B1: 3.08833  Sterimol/B2: 3.5228  Sterimol/B3: 4.46157
  Sterimol/B4: 7.31557  Sterimol/L: 14.2509 
 
 Surface and Volume Properties
  Accessible surface: 508.002  Positive charged surface: 213.163  Negative charged surface: 294.839  Volume: 271.375
  Hydrophobic surface: 433.185  Hydrophilic surface: 74.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.