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IBS-ZINC00239698

 MMsINC code: MMs01733474
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1ccc(cc1)-c1c([nH]nc1C)-c1ccc(O)cc1O
InChI:   InChI=1/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=82.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.28235  SlogP: 3.47192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202854  Sterimol/B1: 2.48857  Sterimol/B2: 3.18369  Sterimol/B3: 4.45225
  Sterimol/B4: 9.68362  Sterimol/L: 12.1567 
 
 Surface and Volume Properties
  Accessible surface: 529.909  Positive charged surface: 365.394  Negative charged surface: 164.515  Volume: 283.875
  Hydrophobic surface: 376.481  Hydrophilic surface: 153.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.