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PUBCHEM-ZINC05424061

 MMsINC code: MMs03265647
Type: Neutral
Formula: C9H16N6O
SMILES:   O=C(N)c1[nH]c(nc1N=NN(C)C)CCC
InChI:   InChI=1/C9H16N6O/c1-4-5-6-11-7(8(10)16)9(12-6)13-14-15(2)3/h4-5H2,1-3H3,(H2,10,16)(H,11,12)/b14-13+

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Potential Energy
Epot(MMFF94)=13.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.268 g/mol  logS: -1.25649  SlogP: 1.02137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328775  Sterimol/B1: 2.61555  Sterimol/B2: 2.67706  Sterimol/B3: 3.33749
  Sterimol/B4: 8.49442  Sterimol/L: 13.7243 
 
 Surface and Volume Properties
  Accessible surface: 481.007  Positive charged surface: 384.875  Negative charged surface: 96.1323  Volume: 218.5
  Hydrophobic surface: 315.69  Hydrophilic surface: 165.317
 
 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.