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


KEYORGANICS-ZINC01392178

 MMsINC code: MMs02100496
Type: Neutral
Formula: C12H8F3N3O
SMILES:   FC(F)(F)c1n(ncc1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C12H8F3N3O/c1-19-10-4-2-9(3-5-10)18-11(12(13,14)15)8(6-16)7-17-18/h2-5,7H,1H3

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)=57.4589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.21 g/mol  logS: -3.14957  SlogP: 3.08288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351891  Sterimol/B1: 2.52559  Sterimol/B2: 2.92618  Sterimol/B3: 3.34711
  Sterimol/B4: 4.83206  Sterimol/L: 14.9463 
 
 Surface and Volume Properties
  Accessible surface: 441.747  Positive charged surface: 228.494  Negative charged surface: 213.253  Volume: 218.625
  Hydrophobic surface: 260.36  Hydrophilic surface: 181.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.