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


PUBCHEM-ZINC01444968

 MMsINC code: MMs02806312
Type: Ionized
Formula: C8H8F4N4+2
SMILES:   Fc1c(C(=[NH2+])N)c(F)c(F)c(F)c1C(=[NH2+])N
InChI:   InChI=1/C8H6F4N4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h(H3,13,14)(H3,15,16)/p+2

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)=-5.13214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.172 g/mol  logS: -3.42178  SlogP: -2.8282  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.47751e-08  Sterimol/B1: 2.09717  Sterimol/B2: 2.09788  Sterimol/B3: 3.8947
  Sterimol/B4: 4.92722  Sterimol/L: 11.7652 
 
 Surface and Volume Properties
  Accessible surface: 370.086  Positive charged surface: 235.776  Negative charged surface: 134.31  Volume: 177.125
  Hydrophobic surface: 141.037  Hydrophilic surface: 229.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs02806311
PUBCHEM-ZINC01444968