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PUBCHEM-ZINC06192479

 MMsINC code: MMs03592436
Type: Neutral
Formula: C16H19N3O
SMILES:   OCCCc1ccccc1-c1ccc(cc1)/C(=N\N)/N
InChI:   InChI=1/C16H19N3O/c17-16(19-18)14-9-7-13(8-10-14)15-6-2-1-4-12(15)5-3-11-20/h1-2,4,6-10,20H,3,5,11,18H2,(H2,17,19)

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Potential Energy
Epot(MMFF94)=92.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -4.27833  SlogP: 1.85747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111858  Sterimol/B1: 3.40181  Sterimol/B2: 3.52996  Sterimol/B3: 3.63704
  Sterimol/B4: 7.77031  Sterimol/L: 14.9965 
 
 Surface and Volume Properties
  Accessible surface: 519.743  Positive charged surface: 337.974  Negative charged surface: 179.244  Volume: 272.625
  Hydrophobic surface: 330.571  Hydrophilic surface: 189.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.