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NCID-ZINC01723631

 MMsINC code: MMs02347850
Type: Neutral
Formula: C8H14N6O
SMILES:   O=C(N)c1nc([nH]c1N=NNC)CCC
InChI:   InChI=1/C8H14N6O/c1-3-4-5-11-6(7(9)15)8(12-5)13-14-10-2/h3-4H2,1-2H3,(H2,9,15)(H,10,13)(H,11,12)

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Potential Energy
Epot(MMFF94)=16.3923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.241 g/mol  logS: -1.18091  SlogP: 0.67917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309944  Sterimol/B1: 2.53266  Sterimol/B2: 2.66489  Sterimol/B3: 3.34996
  Sterimol/B4: 7.85609  Sterimol/L: 14.4526 
 
 Surface and Volume Properties
  Accessible surface: 461.81  Positive charged surface: 351.356  Negative charged surface: 110.454  Volume: 199.125
  Hydrophobic surface: 277.755  Hydrophilic surface: 184.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.