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


PEAKDALE-ZINC01495872

MMsINC code: MMs02609627

Type: Neutral
Formula: C12H10F3N3O
SMILES:   FC(F)(F)c1nc2ncccc2cc1C(=O)N(C)C
InChI:   InChI=1/C12H10F3N3O/c1-18(2)11(19)8-6-7-4-3-5-16-10(7)17-9(8)12(13,14)15/h3-6H,1-2H3

Download   format file 
Drug Similarity  |  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)=80.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.226 g/mol  logS: -3.67451  SlogP: 2.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634005  Sterimol/B1: 3.03682  Sterimol/B2: 3.08235  Sterimol/B3: 3.27842
  Sterimol/B4: 6.25801  Sterimol/L: 12.9196 
 
 Surface and Volume Properties
  Accessible surface: 434.544  Positive charged surface: 257.979  Negative charged surface: 171.375  Volume: 221.625
  Hydrophobic surface: 283.505  Hydrophilic surface: 151.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.