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


PUBCHEM-ZINC02748032

 MMsINC code: MMs02915945
Type: Neutral
Formula: C17H17F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C(C)C)C#N
InChI:   InChI=1/C17H17F3N4/c1-10(2)11-3-5-12(6-4-11)14-7-15(17(18,19)20)24-16(23-14)13(8-21)9-22-24/h3-6,9-10,14-15,23H,7H2,1-2H3/t14-,15-/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)=127.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -4.87944  SlogP: 5.14938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212355  Sterimol/B1: 2.77955  Sterimol/B2: 4.72709  Sterimol/B3: 5.815
  Sterimol/B4: 6.28404  Sterimol/L: 13.0994 
 
 Surface and Volume Properties
  Accessible surface: 539.677  Positive charged surface: 297.497  Negative charged surface: 242.18  Volume: 296.25
  Hydrophobic surface: 295.39  Hydrophilic surface: 244.287
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.