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


PUBCHEM-ZINC03157347

 MMsINC code: MMs03002714
Type: Neutral
Formula: C8H5F2N3O5
SMILES:   FC(F)C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C8H5F2N3O5/c9-7(10)8(14)11-4-1-5(12(15)16)3-6(2-4)13(17)18/h1-3,7H,(H,11,14)

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)=86.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.14 g/mol  logS: -3.69554  SlogP: 2.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253514  Sterimol/B1: 2.59323  Sterimol/B2: 2.87189  Sterimol/B3: 4.4456
  Sterimol/B4: 6.01812  Sterimol/L: 12.3446 
 
 Surface and Volume Properties
  Accessible surface: 409.033  Positive charged surface: 121.047  Negative charged surface: 287.986  Volume: 183.375
  Hydrophobic surface: 113.451  Hydrophilic surface: 295.582
 
 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.