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ASINEX-ZINC00274396

 MMsINC code: MMs00105517
Type: Neutral
Formula: C21H16N2O2
SMILES:   Oc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C21H16N2O2/c24-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)22-21(23-20)16-8-12-18(25)13-9-16/h1-13,24-25H,(H,22,23)

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Potential Energy
Epot(MMFF94)=79.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -6.74122  SlogP: 4.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344957  Sterimol/B1: 2.67873  Sterimol/B2: 2.90519  Sterimol/B3: 3.18895
  Sterimol/B4: 9.35375  Sterimol/L: 15.9076 
 
 Surface and Volume Properties
  Accessible surface: 586.072  Positive charged surface: 337.754  Negative charged surface: 248.318  Volume: 318.625
  Hydrophobic surface: 462.361  Hydrophilic surface: 123.711
 
 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.