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PUBCHEM-ZINC06191734

 MMsINC code: MMs03591775
Type: Neutral
Formula: C16H19N3O
SMILES:   OCCCc1cc(ccc1)-c1cc(ccc1)/C(=N\N)/N
InChI:   InChI=1/C16H19N3O/c17-16(19-18)15-8-2-7-14(11-15)13-6-1-4-12(10-13)5-3-9-20/h1-2,4,6-8,10-11,20H,3,5,9,18H2,(H2,17,19)

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Potential Energy
Epot(MMFF94)=89.7807 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: 0.0235099  Sterimol/B1: 2.55378  Sterimol/B2: 2.60542  Sterimol/B3: 3.66341
  Sterimol/B4: 7.84076  Sterimol/L: 16.9649 
 
 Surface and Volume Properties
  Accessible surface: 538.789  Positive charged surface: 331.449  Negative charged surface: 196.268  Volume: 275.375
  Hydrophobic surface: 349.988  Hydrophilic surface: 188.801
 
 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.