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


KEYORGANICS-ZINC01389760

 MMsINC code: MMs02098772
Type: Neutral
Formula: C13H8Cl3N2+
SMILES:   Clc1n2C=C(Cl)C=Cc2[nH+]c1-c1ccc(Cl)cc1
InChI:   InChI=1/C13H7Cl3N2/c14-9-3-1-8(2-4-9)12-13(16)18-7-10(15)5-6-11(18)17-12/h1-7H/p+1

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)=49.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.58 g/mol  logS: -5.59718  SlogP: 4.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379966  Sterimol/B1: 2.32082  Sterimol/B2: 2.93304  Sterimol/B3: 3.39795
  Sterimol/B4: 5.71858  Sterimol/L: 16.0829 
 
 Surface and Volume Properties
  Accessible surface: 480.463  Positive charged surface: 192.1  Negative charged surface: 288.362  Volume: 247
  Hydrophobic surface: 423.448  Hydrophilic surface: 57.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02098773
KEYORGANICS-ZINC01389760