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


ACROSORGANICS-ZINC01841067

 MMsINC code: MMs00011971
Type: Tautomer
Formula: C8H8F3N
SMILES:   FC(F)(F)c1cc(ccc1)CN
InChI:   InChI=1/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2

Download   format file 
Drug Similarity  |  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)=32.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.153 g/mol  logS: -2.10635  SlogP: 2.742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840042  Sterimol/B1: 2.51452  Sterimol/B2: 2.55588  Sterimol/B3: 2.94288
  Sterimol/B4: 5.74921  Sterimol/L: 10.3991 
 
 Surface and Volume Properties
  Accessible surface: 342.137  Positive charged surface: 162.941  Negative charged surface: 179.196  Volume: 147
  Hydrophobic surface: 165.89  Hydrophilic surface: 176.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00011970
ACROSORGANICS-ZINC01841067