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CHEMBRIDGE-ZINC00178853

 MMsINC code: MMs00593261
Type: Neutral
Formula: C19H17N3O3
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)N1CCOCC1
InChI:   InChI=1/C19H17N3O3/c23-19(22-10-12-24-13-11-22)16-8-6-15(7-9-16)18-21-20-17(25-18)14-4-2-1-3-5-14/h1-9H,10-13H2

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Potential Energy
Epot(MMFF94)=109.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -6.36919  SlogP: 2.876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356165  Sterimol/B1: 3.21709  Sterimol/B2: 3.44601  Sterimol/B3: 4.14523
  Sterimol/B4: 4.46127  Sterimol/L: 19.5591 
 
 Surface and Volume Properties
  Accessible surface: 591.572  Positive charged surface: 366.162  Negative charged surface: 225.41  Volume: 314.75
  Hydrophobic surface: 480.835  Hydrophilic surface: 110.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.