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ASINEX-ZINC00190848

 MMsINC code: MMs00088693
Type: Neutral
Formula: C12H19N3O
SMILES:   O=C(n1nc(cc1C)C)NC1CCCCC1
InChI:   InChI=1/C12H19N3O/c1-9-8-10(2)15(14-9)12(16)13-11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=46.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -2.04138  SlogP: 2.39034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658631  Sterimol/B1: 2.24442  Sterimol/B2: 2.97003  Sterimol/B3: 3.65311
  Sterimol/B4: 6.7328  Sterimol/L: 14.1033 
 
 Surface and Volume Properties
  Accessible surface: 465.792  Positive charged surface: 335.135  Negative charged surface: 130.657  Volume: 230.625
  Hydrophobic surface: 410.927  Hydrophilic surface: 54.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.