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PUBCHEM-ZINC05635967

 MMsINC code: MMs03331282
Type: Neutral
Formula: C7H6N6O3
SMILES:   o1c(ccc1N(O)O)\C=N\C1=NC(N=N1)=N
InChI:   InChI=1/C7H6N6O3/c8-6-10-7(12-11-6)9-3-4-1-2-5(16-4)13(14)15/h1-3,8,14-15H/b8-6-,9-3+

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Potential Energy
Epot(MMFF94)=31.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.164 g/mol  logS: -2.24658  SlogP: 1.03987  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3357e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09843  Sterimol/B3: 2.49444
  Sterimol/B4: 5.73081  Sterimol/L: 15.2649 
 
 Surface and Volume Properties
  Accessible surface: 418.195  Positive charged surface: 210.777  Negative charged surface: 207.418  Volume: 176.875
  Hydrophobic surface: 105.256  Hydrophilic surface: 312.939
 
 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.