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


PUBCHEM-ZINC06029580

 MMsINC code: MMs03502514
Type: Neutral
Formula: C15H13F3N2
SMILES:   FC(F)(F)c1ccc(N\N=C\c2ccc(cc2)C)cc1
InChI:   InChI=1/C15H13F3N2/c1-11-2-4-12(5-3-11)10-19-20-14-8-6-13(7-9-14)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)=76.4142 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: 0.006723  Sterimol/B1: 2.51222  Sterimol/B2: 2.73671  Sterimol/B3: 2.81554
  Sterimol/B4: 5.39722  Sterimol/L: 16.9455 
 
 Surface and Volume Properties
  Accessible surface: 509.131  Positive charged surface: 237.982  Negative charged surface: 271.149  Volume: 252.25
  Hydrophobic surface: 363.614  Hydrophilic surface: 145.517
 
 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.