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PUBCHEM-ZINC05522375

 MMsINC code: MMs03296426
Type: Neutral
Formula: C9H7N5O4
SMILES:   O=C/1N=C2C(=N\C\1=N\C(=O)N)C=C(N(O)O)C=C2
InChI:   InChI=1/C9H7N5O4/c10-9(16)13-7-8(15)12-5-2-1-4(14(17)18)3-6(5)11-7/h1-3,17-18H,(H2,10,16)/b13-7-

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Potential Energy
Epot(MMFF94)=67.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.186 g/mol  logS: -2.3197  SlogP: -0.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.01271e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 3.48428
  Sterimol/B4: 5.5962  Sterimol/L: 13.7938 
 
 Surface and Volume Properties
  Accessible surface: 422.011  Positive charged surface: 233.94  Negative charged surface: 188.071  Volume: 199.625
  Hydrophobic surface: 112.526  Hydrophilic surface: 309.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.