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


OTAVA-ZINC01481381

 MMsINC code: MMs02560967
Type: Neutral
Formula: C13H11F3N2O2
SMILES:   FC(F)(F)c1cc(N\C=C(\C#N)/C(OCC)=O)ccc1
InChI:   InChI=1/C13H11F3N2O2/c1-2-20-12(19)9(7-17)8-18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8,18H,2H2,1H3/b9-8+

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)=63.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.237 g/mol  logS: -3.6328  SlogP: 3.39938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101913  Sterimol/B1: 2.63543  Sterimol/B2: 2.64141  Sterimol/B3: 4.72752
  Sterimol/B4: 4.82843  Sterimol/L: 17.1058 
 
 Surface and Volume Properties
  Accessible surface: 509.183  Positive charged surface: 230.734  Negative charged surface: 278.45  Volume: 242.875
  Hydrophobic surface: 264.947  Hydrophilic surface: 244.236
 
 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.