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PUBCHEM-ZINC01995452

 MMsINC code: MMs02838713
Type: Neutral
Formula: C17H16N2O
SMILES:   OC(Cn1ccnc1)c1ccccc1-c1ccccc1
InChI:   InChI=1/C17H16N2O/c20-17(12-19-11-10-18-13-19)16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-11,13,17,20H,12H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=74.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -3.87485  SlogP: 3.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134075  Sterimol/B1: 2.37169  Sterimol/B2: 3.44095  Sterimol/B3: 3.5285
  Sterimol/B4: 8.54023  Sterimol/L: 13.4055 
 
 Surface and Volume Properties
  Accessible surface: 477.505  Positive charged surface: 301.53  Negative charged surface: 173.508  Volume: 269.5
  Hydrophobic surface: 412.672  Hydrophilic surface: 64.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.