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


PUBCHEM-ZINC02766713

 MMsINC code: MMs02920344
Type: Neutral
Formula: C14H11F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C#N
InChI:   InChI=1/C14H11F3N4/c15-14(16,17)12-6-11(9-4-2-1-3-5-9)20-13-10(7-18)8-19-21(12)13/h1-5,8,11-12,20H,6H2/t11-,12+/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)=92.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.264 g/mol  logS: -3.37508  SlogP: 4.02598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120554  Sterimol/B1: 3.34131  Sterimol/B2: 3.89413  Sterimol/B3: 5.54773
  Sterimol/B4: 6.10472  Sterimol/L: 13.4671 
 
 Surface and Volume Properties
  Accessible surface: 481.929  Positive charged surface: 238.454  Negative charged surface: 243.475  Volume: 247.5
  Hydrophobic surface: 287.894  Hydrophilic surface: 194.035
 
 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.