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PUBCHEM-ZINC05283272

 MMsINC code: MMs03231652
Type: Neutral
Formula: C17H17N3O
SMILES:   OC(C(n1nnc2c1cccc2)=C(C)C)c1ccccc1
InChI:   InChI=1/C17H17N3O/c1-12(2)16(17(21)13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18-19-20/h3-11,17,21H,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=89.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.21171  SlogP: 3.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353551  Sterimol/B1: 2.53911  Sterimol/B2: 3.80602  Sterimol/B3: 4.72285
  Sterimol/B4: 8.66154  Sterimol/L: 11.06 
 
 Surface and Volume Properties
  Accessible surface: 484.628  Positive charged surface: 254.863  Negative charged surface: 229.765  Volume: 277.25
  Hydrophobic surface: 404.015  Hydrophilic surface: 80.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.