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PUBCHEM-ZINC06476856

 MMsINC code: MMs03756426
Type: Neutral
Formula: C19H12FN
SMILES:   Fc1ccc(cc1)\C=C(\C#N)/c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H12FN/c20-19-9-5-14(6-10-19)11-18(13-21)17-8-7-15-3-1-2-4-16(15)12-17/h1-12H/b18-11+

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Potential Energy
Epot(MMFF94)=86.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.31 g/mol  logS: -6.19198  SlogP: 5.04308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685835  Sterimol/B1: 3.76211  Sterimol/B2: 4.14871  Sterimol/B3: 4.28393
  Sterimol/B4: 4.55571  Sterimol/L: 16.8228 
 
 Surface and Volume Properties
  Accessible surface: 514.951  Positive charged surface: 244.893  Negative charged surface: 260.533  Volume: 270.125
  Hydrophobic surface: 459.12  Hydrophilic surface: 55.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.