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


TYGER-ZINC01442865

 MMsINC code: MMs03950194
Type: Neutral
Formula: C7H5F3N2
SMILES:   Fc1c(F)c(F)ccc1C(N)=N
InChI:   InChI=1/C7H5F3N2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H3,11,12)

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)=20.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.125 g/mol  logS: -2.7227  SlogP: 1.38797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000834955  Sterimol/B1: 2.097  Sterimol/B2: 2.17142  Sterimol/B3: 2.67067
  Sterimol/B4: 5.14095  Sterimol/L: 10.1589 
 
 Surface and Volume Properties
  Accessible surface: 308.063  Positive charged surface: 144.885  Negative charged surface: 163.178  Volume: 132.875
  Hydrophobic surface: 197.579  Hydrophilic surface: 110.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03950195
TYGER-ZINC01442865