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


MAYBRIDGE-ZINC00142024

 MMsINC code: MMs02139752
Type: Neutral
Formula: C16H9F6N
SMILES:   FC(F)(F)c1cc(ccc1)C(C#N)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H9F6N/c17-15(18,19)12-5-1-3-10(7-12)14(9-23)11-4-2-6-13(8-11)16(20,21)22/h1-8,14H

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)=96.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.243 g/mol  logS: -5.55284  SlogP: 6.00268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155071  Sterimol/B1: 2.18023  Sterimol/B2: 2.81977  Sterimol/B3: 5.92341
  Sterimol/B4: 6.04112  Sterimol/L: 13.533 
 
 Surface and Volume Properties
  Accessible surface: 502.871  Positive charged surface: 149.136  Negative charged surface: 353.735  Volume: 258.25
  Hydrophobic surface: 228.854  Hydrophilic surface: 274.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.