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


MAYBRIDGE-ZINC00078272

 MMsINC code: MMs02128477
Type: Neutral
Formula: C8H8F3N3O
SMILES:   FC(F)(F)c1nc(NNC(=O)C)ccc1
InChI:   InChI=1/C8H8F3N3O/c1-5(15)13-14-7-4-2-3-6(12-7)8(9,10)11/h2-4H,1H3,(H,12,14)(H,13,15)

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)=62.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.166 g/mol  logS: -1.55421  SlogP: 1.8749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217834  Sterimol/B1: 2.37507  Sterimol/B2: 2.81495  Sterimol/B3: 3.61146
  Sterimol/B4: 5.21592  Sterimol/L: 12.2966 
 
 Surface and Volume Properties
  Accessible surface: 394.347  Positive charged surface: 173.02  Negative charged surface: 221.327  Volume: 173
  Hydrophobic surface: 199.618  Hydrophilic surface: 194.729
 
 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.