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


KEYORGANICS-ZINC03135069

 MMsINC code: MMs02113613
Type: Tautomer
Formula: C20H14Cl3N3
SMILES:   Clc1cc2n(Cc3ccc(cc3)C)c(nc2cc1Cl)-c1cccnc1Cl
InChI:   InChI=1/C20H14Cl3N3/c1-12-4-6-13(7-5-12)11-26-18-10-16(22)15(21)9-17(18)25-20(26)14-3-2-8-24-19(14)23/h2-10H,11H2,1H3

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)=81.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.712 g/mol  logS: -7.88206  SlogP: 6.68162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186193  Sterimol/B1: 2.30573  Sterimol/B2: 4.05818  Sterimol/B3: 4.80529
  Sterimol/B4: 10.0917  Sterimol/L: 14.0429 
 
 Surface and Volume Properties
  Accessible surface: 601.498  Positive charged surface: 259.056  Negative charged surface: 342.443  Volume: 352.375
  Hydrophobic surface: 559.026  Hydrophilic surface: 42.472
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02113612
KEYORGANICS-ZINC03135069