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


PUBCHEM-ZINC06862846

 MMsINC code: MMs03881071
Type: Neutral
Formula: C7H6F2N2O
SMILES:   Fc1cc(ccc1F)/C(=N\O)/N
InChI:   InChI=1/C7H6F2N2O/c8-5-2-1-4(3-6(5)9)7(10)11-12/h1-3,12H,(H2,10,11)

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)=35.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.134 g/mol  logS: -2.04218  SlogP: 1.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.39634e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09849  Sterimol/B3: 2.5764
  Sterimol/B4: 4.8819  Sterimol/L: 11.0117 
 
 Surface and Volume Properties
  Accessible surface: 326.398  Positive charged surface: 161.76  Negative charged surface: 164.638  Volume: 141.75
  Hydrophobic surface: 196.481  Hydrophilic surface: 129.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.