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


APOLLO-ZINC02243117

 MMsINC code: MMs00051094
Type: Neutral
Formula: C12H4F6N2
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C=C(C#N)C#N
InChI:   InChI=1/C12H4F6N2/c13-11(14,15)9-2-7(1-8(5-19)6-20)3-10(4-9)12(16,17)18/h1-4H

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)=67.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.166 g/mol  logS: -4.74169  SlogP: 4.77777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722775  Sterimol/B1: 2.73612  Sterimol/B2: 3.25663  Sterimol/B3: 3.65361
  Sterimol/B4: 6.39401  Sterimol/L: 12.6826 
 
 Surface and Volume Properties
  Accessible surface: 436.687  Positive charged surface: 108.446  Negative charged surface: 328.241  Volume: 211.5
  Hydrophobic surface: 98.7554  Hydrophilic surface: 337.9316
 
 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.