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PUBCHEM-ZINC05285938

 MMsINC code: MMs03233421
Type: Neutral
Formula: C11H12N2O
SMILES:   OC(c1ccc(cc1)C)c1[nH]ncc1
InChI:   InChI=1/C11H12N2O/c1-8-2-4-9(5-3-8)11(14)10-6-7-12-13-10/h2-7,11,14H,1H3,(H,12,13)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.98668  SlogP: 1.89532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141009  Sterimol/B1: 2.8804  Sterimol/B2: 3.3273  Sterimol/B3: 3.90972
  Sterimol/B4: 4.238  Sterimol/L: 11.871 
 
 Surface and Volume Properties
  Accessible surface: 398.854  Positive charged surface: 238.576  Negative charged surface: 160.278  Volume: 190.625
  Hydrophobic surface: 304.33  Hydrophilic surface: 94.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.