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NCID-ZINC01642471

 MMsINC code: MMs02284282
Type: Neutral
Formula: C6H4N2O5
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1C=O
InChI:   InChI=1/C6H4N2O5/c9-1-2-3(5(11)12)7-6(13)8-4(2)10/h1H,(H,11,12)(H2,7,8,10,13)

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Potential Energy
Epot(MMFF94)=-5.47449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.107 g/mol  logS: -0.74983  SlogP: -1.6366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000760652  Sterimol/B1: 2.09325  Sterimol/B2: 2.11195  Sterimol/B3: 2.77851
  Sterimol/B4: 6.50688  Sterimol/L: 9.48044 
 
 Surface and Volume Properties
  Accessible surface: 314.335  Positive charged surface: 178.022  Negative charged surface: 136.313  Volume: 135.875
  Hydrophobic surface: 20.7512  Hydrophilic surface: 293.5838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02284283
NCID-ZINC01642471