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


ALFAAESAR-ZINC02555152

 MMsINC code: MMs00023566
Type: Neutral
Formula: C6H5F3N2
SMILES:   FC(F)(F)c1cc(ncc1)N
InChI:   InChI=1/C6H5F3N2/c7-6(8,9)4-1-2-11-5(10)3-4/h1-3H,(H2,10,11)

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)=19.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.114 g/mol  logS: -1.21543  SlogP: 1.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414861  Sterimol/B1: 2.63703  Sterimol/B2: 2.64011  Sterimol/B3: 3.21399
  Sterimol/B4: 4.63981  Sterimol/L: 9.60808 
 
 Surface and Volume Properties
  Accessible surface: 299.922  Positive charged surface: 144.332  Negative charged surface: 155.59  Volume: 124.75
  Hydrophobic surface: 107.347  Hydrophilic surface: 192.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00023567
ALFAAESAR-ZINC02555152