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ASINEX-ZINC00531130

 MMsINC code: MMs00138276
Type: Neutral
Formula: C16H14N2O2
SMILES:   Oc1cc(O)ccc1-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C16H14N2O2/c1-10-15(11-5-3-2-4-6-11)16(18-17-10)13-8-7-12(19)9-14(13)20/h2-9,19-20H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=74.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.23197  SlogP: 3.46332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153584  Sterimol/B1: 3.17572  Sterimol/B2: 3.5116  Sterimol/B3: 3.99208
  Sterimol/B4: 7.47181  Sterimol/L: 12.5506 
 
 Surface and Volume Properties
  Accessible surface: 489.313  Positive charged surface: 301.677  Negative charged surface: 187.637  Volume: 258.125
  Hydrophobic surface: 332.446  Hydrophilic surface: 156.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.