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


PUBCHEM-ZINC02770790

 MMsINC code: MMs02921314
Type: Neutral
Formula: C15H13F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C#N
InChI:   InChI=1/C15H13F3N4/c1-9-2-4-10(5-3-9)12-6-13(15(16,17)18)22-14(21-12)11(7-19)8-20-22/h2-5,8,12-13,21H,6H2,1H3/t12-,13-/m0/s1

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)=118.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.291 g/mol  logS: -3.849  SlogP: 4.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251062  Sterimol/B1: 3.29846  Sterimol/B2: 5.04956  Sterimol/B3: 5.41367
  Sterimol/B4: 5.73997  Sterimol/L: 11.8506 
 
 Surface and Volume Properties
  Accessible surface: 488.784  Positive charged surface: 248.872  Negative charged surface: 239.912  Volume: 261.75
  Hydrophobic surface: 290.526  Hydrophilic surface: 198.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.