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


NCID-ZINC05124949

 MMsINC code: MMs02444070
Type: Neutral
Formula: C15H13F3N4
SMILES:   FC(F)(F)c1cc(N=N\C(=N/Nc2ccccc2)\C)ccc1
InChI:   InChI=1/C15H13F3N4/c1-11(19-21-13-7-3-2-4-8-13)20-22-14-9-5-6-12(10-14)15(16,17)18/h2-10,21H,1H3/b19-11+,22-20+

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)=97.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.291 g/mol  logS: -4.52096  SlogP: 5.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720558  Sterimol/B1: 2.16515  Sterimol/B2: 2.63656  Sterimol/B3: 2.63973
  Sterimol/B4: 8.22749  Sterimol/L: 16.3766 
 
 Surface and Volume Properties
  Accessible surface: 549.223  Positive charged surface: 247.143  Negative charged surface: 302.08  Volume: 270.375
  Hydrophobic surface: 414.824  Hydrophilic surface: 134.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.