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PUBCHEM-ZINC00513866

 MMsINC code: MMs02697443
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)CC
InChI:   InChI=1/C9H13N3O/c1-4-8(13)12-9-10-6(2)5-7(3)11-9/h5H,4H2,1-3H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=2.57802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.92748  SlogP: 1.44194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256221  Sterimol/B1: 2.37592  Sterimol/B2: 2.51244  Sterimol/B3: 4.4277
  Sterimol/B4: 4.59916  Sterimol/L: 13.0274 
 
 Surface and Volume Properties
  Accessible surface: 412.246  Positive charged surface: 289.982  Negative charged surface: 122.264  Volume: 182.125
  Hydrophobic surface: 314.321  Hydrophilic surface: 97.925
 
 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.