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


APOLLO-ZINC00168308

 MMsINC code: MMs00048340
Type: Neutral
Formula: C15H8ClF3N2O
SMILES:   Clc1cc(cnc1-n1cc(c2c1cccc2)C=O)C(F)(F)F
InChI:   InChI=1/C15H8ClF3N2O/c16-12-5-10(15(17,18)19)6-20-14(12)21-7-9(8-22)11-3-1-2-4-13(11)21/h1-8H

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)=85.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.689 g/mol  logS: -4.24272  SlogP: 4.8217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419754  Sterimol/B1: 3.13929  Sterimol/B2: 3.22106  Sterimol/B3: 3.47051
  Sterimol/B4: 7.49656  Sterimol/L: 13.469 
 
 Surface and Volume Properties
  Accessible surface: 489.39  Positive charged surface: 184.155  Negative charged surface: 299.392  Volume: 256
  Hydrophobic surface: 304.775  Hydrophilic surface: 184.615
 
 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.