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PUBCHEM-ZINC06092033

 MMsINC code: MMs03538124
Type: Neutral
Formula: C12H6F4N2
SMILES:   Fc1cc(F)ccc1N=Nc1ccc(F)cc1F
InChI:   InChI=1/C12H6F4N2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.186 g/mol  logS: -4.4576  SlogP: 4.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.38699e-07  Sterimol/B1: 2.09835  Sterimol/B2: 2.10143  Sterimol/B3: 2.78275
  Sterimol/B4: 5.38922  Sterimol/L: 14.6265 
 
 Surface and Volume Properties
  Accessible surface: 425.975  Positive charged surface: 175.4  Negative charged surface: 250.575  Volume: 203.125
  Hydrophobic surface: 425.975  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.