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CHEMBRIDGE-ZINC01231766

 MMsINC code: MMs00692543
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-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2355 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: 0.174527  Sterimol/B1: 2.92621  Sterimol/B2: 2.98187  Sterimol/B3: 3.07678
  Sterimol/B4: 4.93668  Sterimol/L: 8.91823 
 
 Surface and Volume Properties
  Accessible surface: 341.649  Positive charged surface: 236.854  Negative charged surface: 104.795  Volume: 138.125
  Hydrophobic surface: 39.986  Hydrophilic surface: 301.663
 
 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.