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


APOLLO-ZINC02382348

 MMsINC code: MMs00051814
Type: Neutral
Formula: C9H8F3NO2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1C)C
InChI:   InChI=1/C9H8F3NO2/c1-5-3-6(2)8(13(14)15)4-7(5)9(10,11)12/h3-4H,1-2H3

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)=65.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.162 g/mol  logS: -3.86605  SlogP: 3.54194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531703  Sterimol/B1: 2.43409  Sterimol/B2: 2.58664  Sterimol/B3: 2.68953
  Sterimol/B4: 6.04521  Sterimol/L: 9.97393 
 
 Surface and Volume Properties
  Accessible surface: 364.74  Positive charged surface: 128.123  Negative charged surface: 236.618  Volume: 170
  Hydrophobic surface: 200.832  Hydrophilic surface: 163.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.