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PUBCHEM-ZINC05308032

 MMsINC code: MMs03236152
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(Nc1nc(ccc1)C)CCC
InChI:   InChI=1/C10H14N2O/c1-3-5-10(13)12-9-7-4-6-8(2)11-9/h4,6-7H,3,5H2,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=22.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -1.67783  SlogP: 2.12862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219751  Sterimol/B1: 2.42377  Sterimol/B2: 2.45918  Sterimol/B3: 3.8875
  Sterimol/B4: 4.77215  Sterimol/L: 13.3034 
 
 Surface and Volume Properties
  Accessible surface: 414.984  Positive charged surface: 287.35  Negative charged surface: 127.634  Volume: 187.875
  Hydrophobic surface: 335.424  Hydrophilic surface: 79.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.