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ASINEX-ZINC04886203

 MMsINC code: MMs00394269
Type: Neutral
Formula: C15H19N3O2
SMILES:   O(CC(=O)NCCNc1nc2c(cc1C)cccc2)C
InChI:   InChI=1/C15H19N3O2/c1-11-9-12-5-3-4-6-13(12)18-15(11)17-8-7-16-14(19)10-20-2/h3-6,9H,7-8,10H2,1-2H3,(H,16,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=68.1881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.55682  SlogP: 1.71772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00986401  Sterimol/B1: 2.02683  Sterimol/B2: 2.37989  Sterimol/B3: 2.51184
  Sterimol/B4: 8.56058  Sterimol/L: 18.6433 
 
 Surface and Volume Properties
  Accessible surface: 561.088  Positive charged surface: 399.37  Negative charged surface: 156.126  Volume: 273.25
  Hydrophobic surface: 466.62  Hydrophilic surface: 94.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.