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PUBCHEM-ZINC00258490

 MMsINC code: MMs02647000
Type: Neutral
Formula: C8H12N6O
SMILES:   O(C)c1nc(nc(n1)NCC)N(C#N)C
InChI:   InChI=1/C8H12N6O/c1-4-10-6-11-7(14(2)5-9)13-8(12-6)15-3/h4H2,1-3H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-62.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.225 g/mol  logS: -2.79021  SlogP: 0.229284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276671  Sterimol/B1: 2.37497  Sterimol/B2: 2.51274  Sterimol/B3: 3.89975
  Sterimol/B4: 7.64796  Sterimol/L: 13.0681 
 
 Surface and Volume Properties
  Accessible surface: 437.88  Positive charged surface: 338.977  Negative charged surface: 98.9031  Volume: 198.25
  Hydrophobic surface: 248.846  Hydrophilic surface: 189.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.