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NCID-ZINC01683990

 MMsINC code: MMs02317516
Type: Ionized
Formula: C6H5N2O4-
SMILES:   O=C1NC(=O)NC(C(=O)[O-])=C1C
InChI:   InChI=1/C6H6N2O4/c1-2-3(5(10)11)7-6(12)8-4(2)9/h1H3,(H,10,11)(H2,7,8,9,12)/p-1

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Potential Energy
Epot(MMFF94)=-12.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.116 g/mol  logS: -0.98509  SlogP: -2.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292263  Sterimol/B1: 2.22983  Sterimol/B2: 2.46844  Sterimol/B3: 3.45955
  Sterimol/B4: 5.95947  Sterimol/L: 9.33024 
 
 Surface and Volume Properties
  Accessible surface: 314.39  Positive charged surface: 151.498  Negative charged surface: 162.892  Volume: 133.375
  Hydrophobic surface: 81.8202  Hydrophilic surface: 232.5698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02317515
NCID-ZINC01683990