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PUBCHEM-ZINC05502947

 MMsINC code: MMs03289878
Type: Neutral
Formula: C16H14F2N2
SMILES:   Fc1ccc(cc1)/C(=N\N=C(/C)\c1ccc(F)cc1)/C
InChI:   InChI=1/C16H14F2N2/c1-11(13-3-7-15(17)8-4-13)19-20-12(2)14-5-9-16(18)10-6-14/h3-10H,1-2H3/b19-11-,20-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.298 g/mol  logS: -4.69518  SlogP: 4.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569843  Sterimol/B1: 1.969  Sterimol/B2: 2.54057  Sterimol/B3: 3.27139
  Sterimol/B4: 7.48596  Sterimol/L: 14.8053 
 
 Surface and Volume Properties
  Accessible surface: 497.708  Positive charged surface: 262.31  Negative charged surface: 235.398  Volume: 257.75
  Hydrophobic surface: 482.137  Hydrophilic surface: 15.571
 
 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.