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


PUBCHEM-ZINC06029912

 MMsINC code: MMs03502596
Type: Neutral
Formula: C15H13F3N2
SMILES:   FC(F)(F)c1cc(ccc1)\C=N\Nc1ccc(cc1)C
InChI:   InChI=1/C15H13F3N2/c1-11-5-7-14(8-6-11)20-19-10-12-3-2-4-13(9-12)15(16,17)18/h2-10,20H,1H3/b19-10+

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)=76.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.277 g/mol  logS: -4.53738  SlogP: 4.77132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00665065  Sterimol/B1: 2.63332  Sterimol/B2: 2.64299  Sterimol/B3: 3.64312
  Sterimol/B4: 5.10372  Sterimol/L: 17.0922 
 
 Surface and Volume Properties
  Accessible surface: 511.21  Positive charged surface: 238.365  Negative charged surface: 272.845  Volume: 252.75
  Hydrophobic surface: 365.78  Hydrophilic surface: 145.43
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.