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PUBCHEM-ZINC05799948

 MMsINC code: MMs03391577
Type: Neutral
Formula: C6H11N7O
SMILES:   O=C(N)c1[nH]cnc1N=NN(NC)C
InChI:   InChI=1/C6H11N7O/c1-8-13(2)12-11-6-4(5(7)14)9-3-10-6/h3,8H,1-2H3,(H2,7,14)(H,9,10)/b12-11+

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Potential Energy
Epot(MMFF94)=15.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.202 g/mol  logS: -0.06293  SlogP: -0.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331867  Sterimol/B1: 2.08861  Sterimol/B2: 3.41505  Sterimol/B3: 3.98898
  Sterimol/B4: 4.702  Sterimol/L: 12.6372 
 
 Surface and Volume Properties
  Accessible surface: 410.98  Positive charged surface: 326.226  Negative charged surface: 84.7537  Volume: 177.75
  Hydrophobic surface: 223.631  Hydrophilic surface: 187.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.