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


APOLLO-ZINC02575057

 MMsINC code: MMs00054997
Type: Neutral
Formula: C8H4F3N
SMILES:   Fc1c(F)cc(cc1F)CC#N
InChI:   InChI=1/C8H4F3N/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2

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)=26.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.121 g/mol  logS: -2.68222  SlogP: 2.16995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105158  Sterimol/B1: 2.35874  Sterimol/B2: 2.66908  Sterimol/B3: 3.94154
  Sterimol/B4: 5.06406  Sterimol/L: 10.2218 
 
 Surface and Volume Properties
  Accessible surface: 323.1  Positive charged surface: 139.13  Negative charged surface: 183.971  Volume: 136.875
  Hydrophobic surface: 245.438  Hydrophilic surface: 77.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.