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


KEYORGANICS-ZINC01387869

 MMsINC code: MMs02097467
Type: Neutral
Formula: C16H9ClF3N3O
SMILES:   Clc1ccc(Oc2nc(nc(c2)C(F)(F)F)-c2ncccc2)cc1
InChI:   InChI=1/C16H9ClF3N3O/c17-10-4-6-11(7-5-10)24-14-9-13(16(18,19)20)22-15(23-14)12-3-1-2-8-21-12/h1-9H

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)=90.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.715 g/mol  logS: -5.72179  SlogP: 5.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879696  Sterimol/B1: 3.01743  Sterimol/B2: 3.44047  Sterimol/B3: 3.70803
  Sterimol/B4: 9.11767  Sterimol/L: 13.9645 
 
 Surface and Volume Properties
  Accessible surface: 548.24  Positive charged surface: 232.077  Negative charged surface: 316.163  Volume: 282.125
  Hydrophobic surface: 400.756  Hydrophilic surface: 147.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.