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


PUBCHEM-ZINC02031713

 MMsINC code: MMs02858989
Type: Neutral
Formula: C6H6F3N3O
SMILES:   FC(F)(F)C(O)Nc1ncccn1
InChI:   InChI=1/C6H6F3N3O/c7-6(8,9)4(13)12-5-10-2-1-3-11-5/h1-4,13H,(H,10,11,12)/t4-/m0/s1

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)=21.4633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.128 g/mol  logS: -1.44712  SlogP: 1.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902325  Sterimol/B1: 3.40313  Sterimol/B2: 3.41393  Sterimol/B3: 3.52465
  Sterimol/B4: 3.60877  Sterimol/L: 11.1392 
 
 Surface and Volume Properties
  Accessible surface: 345.259  Positive charged surface: 188.657  Negative charged surface: 156.602  Volume: 144.25
  Hydrophobic surface: 150.927  Hydrophilic surface: 194.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.