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ENAMINE-ZINC00384999

 MMsINC code: MMs01229423
Type: Neutral
Formula: C18H17N3O2
SMILES:   O(C)c1ccc(NC(=O)c2cnn(c2C)-c2ccccc2)cc1
InChI:   InChI=1/C18H17N3O2/c1-13-17(12-19-21(13)15-6-4-3-5-7-15)18(22)20-14-8-10-16(23-2)11-9-14/h3-12H,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=100.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.87255  SlogP: 3.44162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154432  Sterimol/B1: 2.24609  Sterimol/B2: 2.44692  Sterimol/B3: 3.27331
  Sterimol/B4: 5.87954  Sterimol/L: 19.2529 
 
 Surface and Volume Properties
  Accessible surface: 563.419  Positive charged surface: 350.493  Negative charged surface: 212.926  Volume: 300.625
  Hydrophobic surface: 500.751  Hydrophilic surface: 62.668
 
 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.