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


PUBCHEM-ZINC00983320

 MMsINC code: MMs02749095
Type: Neutral
Formula: C6H4F5N3
SMILES:   FC(F)(C(F)(F)F)c1nc(ncc1)N
InChI:   InChI=1/C6H4F5N3/c7-5(8,6(9,10)11)3-1-2-13-4(12)14-3/h1-2H,(H2,12,13,14)

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)=20.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.109 g/mol  logS: -2.52317  SlogP: 2.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672822  Sterimol/B1: 2.4245  Sterimol/B2: 2.63765  Sterimol/B3: 2.63969
  Sterimol/B4: 5.63809  Sterimol/L: 9.88136 
 
 Surface and Volume Properties
  Accessible surface: 332.569  Positive charged surface: 144.277  Negative charged surface: 188.293  Volume: 140
  Hydrophobic surface: 83.6019  Hydrophilic surface: 248.9671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.