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PUBCHEM-ZINC05631348

 MMsINC code: MMs03329317
Type: Neutral
Formula: C16H14FN3
SMILES:   Fc1ccccc1CC(n1nnc2c1cccc2)C=C
InChI:   InChI=1/C16H14FN3/c1-2-13(11-12-7-3-4-8-14(12)17)20-16-10-6-5-9-15(16)18-19-20/h2-10,13H,1,11H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.307 g/mol  logS: -3.67125  SlogP: 3.63567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103285  Sterimol/B1: 2.18979  Sterimol/B2: 2.91919  Sterimol/B3: 5.51001
  Sterimol/B4: 5.65895  Sterimol/L: 14.8251 
 
 Surface and Volume Properties
  Accessible surface: 489.411  Positive charged surface: 245.918  Negative charged surface: 243.493  Volume: 261.125
  Hydrophobic surface: 404.554  Hydrophilic surface: 84.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.