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PUBCHEM-ZINC04087485

 MMsINC code: MMs03089169
Type: Neutral
Formula: C9H9N7O2
SMILES:   O=[N+]([O-])c1ccc(N=Nc2c(n[nH]c2N)N)cc1
InChI:   InChI=1/C9H9N7O2/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(4-2-5)16(17)18/h1-4H,(H5,10,11,14,15)/b13-12+

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Potential Energy
Epot(MMFF94)=71.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.218 g/mol  logS: -2.56823  SlogP: 1.8977  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.46056e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10327  Sterimol/B3: 3.2832
  Sterimol/B4: 5.64214  Sterimol/L: 14.7149 
 
 Surface and Volume Properties
  Accessible surface: 442.617  Positive charged surface: 226.707  Negative charged surface: 215.909  Volume: 206.5
  Hydrophobic surface: 175.827  Hydrophilic surface: 266.79
 
 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.