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PUBCHEM-ZINC06015963

 MMsINC code: MMs03491733
Type: Neutral
Formula: C16H14F2N2
SMILES:   Fc1cc(F)ccc1NNC(\C=C/c1ccccc1)=C
InChI:   InChI=1/C16H14F2N2/c1-12(7-8-13-5-3-2-4-6-13)19-20-16-10-9-14(17)11-15(16)18/h2-11,19-20H,1H2/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=332.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.298 g/mol  logS: -4.12252  SlogP: 4.1084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155767  Sterimol/B1: 2.17442  Sterimol/B2: 2.94125  Sterimol/B3: 4.21662
  Sterimol/B4: 8.66033  Sterimol/L: 12.4691 
 
 Surface and Volume Properties
  Accessible surface: 467.746  Positive charged surface: 244.372  Negative charged surface: 223.373  Volume: 259
  Hydrophobic surface: 414.779  Hydrophilic surface: 52.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.