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


NCID-ZINC01717249

 MMsINC code: MMs02342733
Type: Neutral
Formula: C6H4F2IN
SMILES:   Ic1cc(F)c(N)c(F)c1
InChI:   InChI=1/C6H4F2IN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2

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)=33.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.005 g/mol  logS: -2.68724  SlogP: 2.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0973e-07  Sterimol/B1: 2.35721  Sterimol/B2: 2.35879  Sterimol/B3: 2.67038
  Sterimol/B4: 5.06878  Sterimol/L: 10.5683 
 
 Surface and Volume Properties
  Accessible surface: 317.345  Positive charged surface: 115.449  Negative charged surface: 201.896  Volume: 139.75
  Hydrophobic surface: 261.182  Hydrophilic surface: 56.163
 
 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.