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PUBCHEM-ZINC06453252

 MMsINC code: MMs03741808
Type: Neutral
Formula: C7H6F2N2O
SMILES:   Fc1ccc(F)cc1/C(=N\O)/N
InChI:   InChI=1/C7H6F2N2O/c8-4-1-2-6(9)5(3-4)7(10)11-12/h1-3,12H,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2593 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: 1.40037e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 3.60342
  Sterimol/B4: 3.86886  Sterimol/L: 10.7383 
 
 Surface and Volume Properties
  Accessible surface: 322.55  Positive charged surface: 168.521  Negative charged surface: 154.029  Volume: 138.375
  Hydrophobic surface: 195.78  Hydrophilic surface: 126.77
 
 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
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Ions/Tautomers related molecules: no related molecules available.