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IBS-ZINC00138900

 MMsINC code: MMs01730694
Type: Neutral
Formula: C19H14N2O3
SMILES:   O1C=C(C(=O)c2c1cc(cc2O)C)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H14N2O3/c1-12-7-16(22)18-17(8-12)24-11-15(19(18)23)13-9-20-21(10-13)14-5-3-2-4-6-14/h2-11,22H,1H3

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Potential Energy
Epot(MMFF94)=94.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -4.52516  SlogP: 3.50252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0231838  Sterimol/B1: 2.9242  Sterimol/B2: 3.00646  Sterimol/B3: 3.17382
  Sterimol/B4: 5.52639  Sterimol/L: 18.4434 
 
 Surface and Volume Properties
  Accessible surface: 556.026  Positive charged surface: 307.445  Negative charged surface: 248.581  Volume: 297.625
  Hydrophobic surface: 458.98  Hydrophilic surface: 97.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.