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PUBCHEM-ZINC06412518

 MMsINC code: MMs03715690
Type: Neutral
Formula: C7H14N6O
SMILES:   OCC(Nc1nc(nc(n1)N)N)CC
InChI:   InChI=1/C7H14N6O/c1-2-4(3-14)10-7-12-5(8)11-6(9)13-7/h4,14H,2-3H2,1H3,(H5,8,9,10,11,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-74.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.23 g/mol  logS: -1.82008  SlogP: -0.7812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202232  Sterimol/B1: 2.37175  Sterimol/B2: 2.67259  Sterimol/B3: 5.5365
  Sterimol/B4: 5.76331  Sterimol/L: 11.367 
 
 Surface and Volume Properties
  Accessible surface: 416.245  Positive charged surface: 330.781  Negative charged surface: 85.4647  Volume: 185.875
  Hydrophobic surface: 133.549  Hydrophilic surface: 282.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.