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CHEMBRIDGE-ZINC00305549

 MMsINC code: MMs00604931
Type: Neutral
Formula: C19H14N2O3
SMILES:   O1C=C(C(=O)c2c1cc(O)cc2C)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H14N2O3/c1-12-7-15(22)8-17-18(12)19(23)16(11-24-17)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)=96.3391 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: 0.0313986  Sterimol/B1: 2.10785  Sterimol/B2: 2.24418  Sterimol/B3: 4.2031
  Sterimol/B4: 6.62265  Sterimol/L: 18.0636 
 
 Surface and Volume Properties
  Accessible surface: 556.025  Positive charged surface: 306.304  Negative charged surface: 249.721  Volume: 296.625
  Hydrophobic surface: 456.882  Hydrophilic surface: 99.143
 
 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.