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


ALFAAESAR-ZINC02382276

 MMsINC code: MMs00022998
Type: Neutral
Formula: C8H8F3N
SMILES:   FC(F)(F)c1cc(cc(N)c1)C
InChI:   InChI=1/C8H8F3N/c1-5-2-6(8(9,10)11)4-7(12)3-5/h2-4H,12H2,1H3

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)=39.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.153 g/mol  logS: -2.63623  SlogP: 2.90752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530662  Sterimol/B1: 2.51209  Sterimol/B2: 2.55766  Sterimol/B3: 2.81714
  Sterimol/B4: 6.25572  Sterimol/L: 9.7136 
 
 Surface and Volume Properties
  Accessible surface: 339.936  Positive charged surface: 157.154  Negative charged surface: 182.782  Volume: 146.625
  Hydrophobic surface: 175.518  Hydrophilic surface: 164.418
 
 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.