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NCID-ZINC01708260

 MMsINC code: MMs02336133
Type: Neutral
Formula: C6H4N2O5
SMILES:   O=C1NC(=CC(=N1)C(O)=O)C(O)=O
InChI:   InChI=1/C6H4N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h1H,(H,9,10)(H,11,12)(H,7,8,13)

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Potential Energy
Epot(MMFF94)=12.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.107 g/mol  logS: -0.95708  SlogP: -0.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.07849e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0977  Sterimol/B3: 3.10378
  Sterimol/B4: 5.6711  Sterimol/L: 11.5403 
 
 Surface and Volume Properties
  Accessible surface: 324.795  Positive charged surface: 164.83  Negative charged surface: 159.964  Volume: 138
  Hydrophobic surface: 32.09  Hydrophilic surface: 292.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02336134
NCID-ZINC01708260