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


ASINEX-ZINC05008385

 MMsINC code: MMs00435455
Type: Neutral
Formula: C10H9F3N2O2
SMILES:   FC(F)(F)C(=O)N\N=C(\C)/c1ccccc1O
InChI:   InChI=1/C10H9F3N2O2/c1-6(7-4-2-3-5-8(7)16)14-15-9(17)10(11,12)13/h2-5,16H,1H3,(H,15,17)/b14-6+

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)=104.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.188 g/mol  logS: -2.79745  SlogP: 2.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019338  Sterimol/B1: 2.02248  Sterimol/B2: 2.58428  Sterimol/B3: 2.6905
  Sterimol/B4: 6.17928  Sterimol/L: 13.622 
 
 Surface and Volume Properties
  Accessible surface: 420.619  Positive charged surface: 182.829  Negative charged surface: 237.791  Volume: 197.75
  Hydrophobic surface: 219.583  Hydrophilic surface: 201.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.