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


PUBCHEM-ZINC03091420

 MMsINC code: MMs02992249
Type: Neutral
Formula: C8H10F3N3
SMILES:   FC(F)(F)c1nc(nc(c1)C)NCC
InChI:   InChI=1/C8H10F3N3/c1-3-12-7-13-5(2)4-6(14-7)8(9,10)11/h4H,3H2,1-2H3,(H,12,13,14)

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)=12.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.183 g/mol  logS: -2.53601  SlogP: 2.54712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413639  Sterimol/B1: 2.37476  Sterimol/B2: 2.81497  Sterimol/B3: 4.16411
  Sterimol/B4: 5.28891  Sterimol/L: 11.6241 
 
 Surface and Volume Properties
  Accessible surface: 400.15  Positive charged surface: 223.758  Negative charged surface: 176.392  Volume: 171.75
  Hydrophobic surface: 219.148  Hydrophilic surface: 181.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.