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


PUBCHEM-ZINC06016087

 MMsINC code: MMs03491839
Type: Neutral
Formula: C11H9F3N4S
SMILES:   S1\C(=N\Nc2cc(ccc2)C(F)(F)F)\C(N=C1N)=C
InChI:   InChI=1/C11H9F3N4S/c1-6-9(19-10(15)16-6)18-17-8-4-2-3-7(5-8)11(12,13)14/h2-5,17H,1H2,(H2,15,16)/b18-9-

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)=55.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.281 g/mol  logS: -4.1864  SlogP: 3.3175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00643709  Sterimol/B1: 2.097  Sterimol/B2: 2.63687  Sterimol/B3: 2.64025
  Sterimol/B4: 6.48251  Sterimol/L: 15.408 
 
 Surface and Volume Properties
  Accessible surface: 479.543  Positive charged surface: 207.627  Negative charged surface: 271.916  Volume: 230.75
  Hydrophobic surface: 176.633  Hydrophilic surface: 302.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.