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MAYBRIDGE-ZINC01036234

 MMsINC code: MMs02151651
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(C)c1cnn(c1C)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C14H17N3O/c1-10-14(11(2)18)9-15-17(10)13-7-5-12(6-8-13)16(3)4/h5-9H,1-4H3

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Potential Energy
Epot(MMFF94)=92.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.09186  SlogP: 2.44932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280838  Sterimol/B1: 2.17233  Sterimol/B2: 2.20259  Sterimol/B3: 3.55407
  Sterimol/B4: 5.61933  Sterimol/L: 15.3613 
 
 Surface and Volume Properties
  Accessible surface: 478.97  Positive charged surface: 332.6  Negative charged surface: 146.369  Volume: 248.625
  Hydrophobic surface: 424.943  Hydrophilic surface: 54.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.