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PUBCHEM-ZINC05132365

 MMsINC code: MMs03207335
Type: Neutral
Formula: C9H13N7
SMILES:   N(/Nc1ccc(N=NC(N)=N)cc1)=C(\N)/C
InChI:   InChI=1/C9H13N7/c1-6(10)13-14-7-2-4-8(5-3-7)15-16-9(11)12/h2-5,14H,1H3,(H2,10,13)(H3,11,12)/b16-15+

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Potential Energy
Epot(MMFF94)=37.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.252 g/mol  logS: -2.0966  SlogP: 1.36777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336534  Sterimol/B1: 2.09719  Sterimol/B2: 2.25237  Sterimol/B3: 2.51194
  Sterimol/B4: 6.08479  Sterimol/L: 15.6691 
 
 Surface and Volume Properties
  Accessible surface: 461.77  Positive charged surface: 297.315  Negative charged surface: 164.455  Volume: 208.375
  Hydrophobic surface: 239.143  Hydrophilic surface: 222.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.