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ASINEX-ZINC00210285

 MMsINC code: MMs00093077
Type: Neutral
Formula: C14H17N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C1CC1)(C)C
InChI:   InChI=1/C14H17N3O2/c1-14(2)5-10-9(11(18)6-14)7-15-13(16-10)17-12(19)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,15,16,17,19)

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Potential Energy
Epot(MMFF94)=37.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.15626  SlogP: 1.98017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519729  Sterimol/B1: 2.42872  Sterimol/B2: 3.01384  Sterimol/B3: 3.83473
  Sterimol/B4: 5.96944  Sterimol/L: 15.5947 
 
 Surface and Volume Properties
  Accessible surface: 489.46  Positive charged surface: 331.311  Negative charged surface: 158.149  Volume: 251.125
  Hydrophobic surface: 298.601  Hydrophilic surface: 190.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.