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


SIAL-ZINC04578762

 MMsINC code: MMs03924205
Type: Neutral
Formula: C9H8F3N3O2
SMILES:   FC(F)(F)CN\N=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8F3N3O2/c10-9(11,12)6-14-13-5-7-1-3-8(4-2-7)15(16)17/h1-5,14H,6H2/b13-5-

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)=115.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.176 g/mol  logS: -3.05627  SlogP: 2.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434565  Sterimol/B1: 2.19649  Sterimol/B2: 3.85128  Sterimol/B3: 4.53623
  Sterimol/B4: 4.87312  Sterimol/L: 13.0444 
 
 Surface and Volume Properties
  Accessible surface: 412.89  Positive charged surface: 163.282  Negative charged surface: 249.608  Volume: 190.875
  Hydrophobic surface: 185.924  Hydrophilic surface: 226.966
 
 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.