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ASINEX-ZINC04066470

 MMsINC code: MMs00301218
Type: Neutral
Formula: C17H16N2O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C17H16N2O3/c20-13-7-6-12(16(21)8-13)10-18-19-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,20-21H,9H2,(H,19,22)/b18-10+/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=117.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -2.85737  SlogP: 2.3516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455775  Sterimol/B1: 2.56154  Sterimol/B2: 3.32791  Sterimol/B3: 3.53368
  Sterimol/B4: 7.49627  Sterimol/L: 15.2023 
 
 Surface and Volume Properties
  Accessible surface: 547.505  Positive charged surface: 345.975  Negative charged surface: 201.53  Volume: 284.25
  Hydrophobic surface: 389.08  Hydrophilic surface: 158.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.