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


MAYBRIDGE-ZINC00169456

 MMsINC code: MMs02145703
Type: Neutral
Formula: C17H9F3N2O
SMILES:   FC(F)(F)c1nc2c(cccc2C#N)c(Oc2ccccc2)c1
InChI:   InChI=1/C17H9F3N2O/c18-17(19,20)15-9-14(23-12-6-2-1-3-7-12)13-8-4-5-11(10-21)16(13)22-15/h1-9H

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)=96.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.266 g/mol  logS: -5.31653  SlogP: 5.22908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733903  Sterimol/B1: 3.44911  Sterimol/B2: 3.58638  Sterimol/B3: 4.68861
  Sterimol/B4: 5.81858  Sterimol/L: 14.8488 
 
 Surface and Volume Properties
  Accessible surface: 505.81  Positive charged surface: 219.973  Negative charged surface: 281.538  Volume: 264.75
  Hydrophobic surface: 318.914  Hydrophilic surface: 186.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.