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NCID-ZINC05086582

 MMsINC code: MMs02439535
Type: Neutral
Formula: C8H14N6O
SMILES:   O=C(N)c1c[nH]nc1N=NN(CCC)C
InChI:   InChI=1/C8H14N6O/c1-3-4-14(2)13-12-8-6(7(9)15)5-10-11-8/h5H,3-4H2,1-2H3,(H2,9,15)(H,10,11)/b13-12+

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Potential Energy
Epot(MMFF94)=24.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.241 g/mol  logS: -0.75509  SlogP: 0.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334521  Sterimol/B1: 2.44713  Sterimol/B2: 3.2082  Sterimol/B3: 3.90994
  Sterimol/B4: 4.79501  Sterimol/L: 14.0494 
 
 Surface and Volume Properties
  Accessible surface: 444.145  Positive charged surface: 314.111  Negative charged surface: 130.034  Volume: 200.625
  Hydrophobic surface: 223.222  Hydrophilic surface: 220.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.