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ASINEX-ZINC01917464

 MMsINC code: MMs00259968
Type: Neutral
Formula: C8H13N3O
SMILES:   OCCNc1nc(cc(n1)C)C
InChI:   InChI=1/C8H13N3O/c1-6-5-7(2)11-8(10-6)9-3-4-12/h5,12H,3-4H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=2.43538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.212 g/mol  logS: -1.11018  SlogP: 0.49764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402303  Sterimol/B1: 2.08893  Sterimol/B2: 2.65903  Sterimol/B3: 2.65949
  Sterimol/B4: 7.24764  Sterimol/L: 11.7616 
 
 Surface and Volume Properties
  Accessible surface: 395.774  Positive charged surface: 301.025  Negative charged surface: 94.7488  Volume: 171.5
  Hydrophobic surface: 296.679  Hydrophilic surface: 99.095
 
 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.