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ASINEX-ZINC04536276

 MMsINC code: MMs00349627
Type: Neutral
Formula: C12H17N3O2
SMILES:   OCCCc1nc2cc(N)ccc2n1CCO
InChI:   InChI=1/C12H17N3O2/c13-9-3-4-11-10(8-9)14-12(2-1-6-16)15(11)5-7-17/h3-4,8,16-17H,1-2,5-7,13H2

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Potential Energy
Epot(MMFF94)=34.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.08301  SlogP: 0.80207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659608  Sterimol/B1: 2.39117  Sterimol/B2: 3.77622  Sterimol/B3: 4.39738
  Sterimol/B4: 5.70481  Sterimol/L: 14.4393 
 
 Surface and Volume Properties
  Accessible surface: 472.723  Positive charged surface: 346.266  Negative charged surface: 126.457  Volume: 230.625
  Hydrophobic surface: 279.117  Hydrophilic surface: 193.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.