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


PUBCHEM-ZINC05569295

 MMsINC code: MMs03309564
Type: Neutral
Formula: C13H6F5N3O2
SMILES:   Fc1c(N\N=C\c2ccc([N+](=O)[O-])cc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C13H6F5N3O2/c14-8-9(15)11(17)13(12(18)10(8)16)20-19-5-6-1-3-7(4-2-6)21(22)23/h1-5,20H/b19-5+

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)=89.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.2 g/mol  logS: -5.27204  SlogP: 3.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00301735  Sterimol/B1: 2.25845  Sterimol/B2: 2.44216  Sterimol/B3: 2.55823
  Sterimol/B4: 6.03535  Sterimol/L: 16.5337 
 
 Surface and Volume Properties
  Accessible surface: 489.587  Positive charged surface: 191.066  Negative charged surface: 298.521  Volume: 239.25
  Hydrophobic surface: 366.363  Hydrophilic surface: 123.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.