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NCID-ZINC01642471

 MMsINC code: MMs02284283
Type: Ionized
Formula: C6H3N2O5-
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)/p-1

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Potential Energy
Epot(MMFF94)=-12.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.099 g/mol  logS: -1.01028  SlogP: -2.9713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0113602  Sterimol/B1: 2.04742  Sterimol/B2: 2.22785  Sterimol/B3: 3.02274
  Sterimol/B4: 6.06347  Sterimol/L: 9.41545 
 
 Surface and Volume Properties
  Accessible surface: 309.115  Positive charged surface: 141.686  Negative charged surface: 167.429  Volume: 134.5
  Hydrophobic surface: 25.2561  Hydrophilic surface: 283.8589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02284282
NCID-ZINC01642471