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KEYORGANICS-ZINC01401450

 MMsINC code: MMs02106765
Type: Neutral
Formula: C13H14N2
SMILES:   [nH]1nc2c(CCC2)c1-c1ccc(cc1)C
InChI:   InChI=1/C13H14N2/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)14-15-13/h5-8H,2-4H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=61.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -3.26361  SlogP: 2.87376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481152  Sterimol/B1: 2.86651  Sterimol/B2: 2.86899  Sterimol/B3: 2.96238
  Sterimol/B4: 4.9088  Sterimol/L: 13.2368 
 
 Surface and Volume Properties
  Accessible surface: 421.95  Positive charged surface: 285.259  Negative charged surface: 136.69  Volume: 208.25
  Hydrophobic surface: 360.253  Hydrophilic surface: 61.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.