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


ALFAAESAR-ZINC00116711

 MMsINC code: MMs00019669
Type: Neutral
Formula: C7H4F5N
SMILES:   Fc1cc(N)cc(F)c1C(F)(F)F
InChI:   InChI=1/C7H4F5N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2

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)=16.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.106 g/mol  logS: -2.75227  SlogP: 2.8773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315014  Sterimol/B1: 2.15604  Sterimol/B2: 2.66168  Sterimol/B3: 2.8156
  Sterimol/B4: 5.06751  Sterimol/L: 9.58795 
 
 Surface and Volume Properties
  Accessible surface: 315.254  Positive charged surface: 116.013  Negative charged surface: 199.241  Volume: 133.5
  Hydrophobic surface: 158.218  Hydrophilic surface: 157.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.