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ENAMINE-ZINC04921047

 MMsINC code: MMs01564307
Type: Neutral
Formula: C13H10F2N2
SMILES:   Fc1cc(ccc1F)\C=N\Nc1ccccc1
InChI:   InChI=1/C13H10F2N2/c14-12-7-6-10(8-13(12)15)9-16-17-11-4-2-1-3-5-11/h1-9,17H/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.233 g/mol  logS: -3.59687  SlogP: 3.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.07578e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10344  Sterimol/B3: 3.46332
  Sterimol/B4: 4.72449  Sterimol/L: 14.7634 
 
 Surface and Volume Properties
  Accessible surface: 448.628  Positive charged surface: 223.326  Negative charged surface: 225.302  Volume: 215.125
  Hydrophobic surface: 406.201  Hydrophilic surface: 42.427
 
 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
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Ions/Tautomers related molecules: no related molecules available.