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CHEMBRIDGE-ZINC04850669

 MMsINC code: MMs00802944
Type: Neutral
Formula: C19H19N3O4
SMILES:   o1nc(nc1CNC(=O)Cc1ccccc1OC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4/c1-24-15-9-7-13(8-10-15)19-21-18(26-22-19)12-20-17(23)11-14-5-3-4-6-16(14)25-2/h3-10H,11-12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=100.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -5.25999  SlogP: 2.87907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211327  Sterimol/B1: 2.89129  Sterimol/B2: 3.28054  Sterimol/B3: 3.76159
  Sterimol/B4: 6.79235  Sterimol/L: 20.7426 
 
 Surface and Volume Properties
  Accessible surface: 653.366  Positive charged surface: 442.58  Negative charged surface: 210.785  Volume: 335.375
  Hydrophobic surface: 539.551  Hydrophilic surface: 113.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.