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CHEMBRIDGE-ZINC04662087

 MMsINC code: MMs00775176
Type: Neutral
Formula: C4H8N4O4
SMILES:   OC1N\C(=N\O)\C(\NC1O)=N/O
InChI:   InChI=1/C4H8N4O4/c9-3-4(10)6-2(8-12)1(5-3)7-11/h3-4,9-12H,(H,5,7)(H,6,8)/t3-,4+

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Potential Energy
Epot(MMFF94)=82.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.132 g/mol  logS: 0.92866  SlogP: -2.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131396  Sterimol/B1: 2.39161  Sterimol/B2: 2.68072  Sterimol/B3: 3.14999
  Sterimol/B4: 6.8201  Sterimol/L: 9.87321 
 
 Surface and Volume Properties
  Accessible surface: 345.986  Positive charged surface: 230.459  Negative charged surface: 115.527  Volume: 136
  Hydrophobic surface: 39.1304  Hydrophilic surface: 306.8556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.