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


ACROSORGANICS-ZINC00119820

 MMsINC code: MMs00004181
Type: Neutral
Formula: C8H5F6N
SMILES:   FC(F)(F)c1cc(cc(N)c1)C(F)(F)F
InChI:   InChI=1/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2

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)=51.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.123 g/mol  logS: -3.21886  SlogP: 3.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645636  Sterimol/B1: 2.78356  Sterimol/B2: 2.81432  Sterimol/B3: 2.8148
  Sterimol/B4: 6.10945  Sterimol/L: 9.94923 
 
 Surface and Volume Properties
  Accessible surface: 355.032  Positive charged surface: 97.8517  Negative charged surface: 257.181  Volume: 156.75
  Hydrophobic surface: 88.1952  Hydrophilic surface: 266.8368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.