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ASINEX-ZINC04499427

 MMsINC code: MMs00343734
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N)(C)C
InChI:   InChI=1/C10H13N3O/c1-10(2)3-7-6(8(14)4-10)5-12-9(11)13-7/h5H,3-4H2,1-2H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=12.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -2.36619  SlogP: 1.21387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131638  Sterimol/B1: 2.50754  Sterimol/B2: 2.94866  Sterimol/B3: 3.83534
  Sterimol/B4: 5.75011  Sterimol/L: 11.7283 
 
 Surface and Volume Properties
  Accessible surface: 377.506  Positive charged surface: 264.575  Negative charged surface: 112.931  Volume: 183.5
  Hydrophobic surface: 196.775  Hydrophilic surface: 180.731
 
 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.