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PUBCHEM-ZINC06072254

 MMsINC code: MMs03525115
Type: Ionized
Formula: C6H5N2O4-
SMILES:   O=C1NC(=O)N(C)C(=C1)C(=O)[O-]
InChI:   InChI=1/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)/p-1

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Potential Energy
Epot(MMFF94)=-7.29766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.116 g/mol  logS: -0.86215  SlogP: -2.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537581  Sterimol/B1: 2.52735  Sterimol/B2: 2.72545  Sterimol/B3: 3.25965
  Sterimol/B4: 5.74975  Sterimol/L: 9.19955 
 
 Surface and Volume Properties
  Accessible surface: 315.207  Positive charged surface: 160.547  Negative charged surface: 154.661  Volume: 134.625
  Hydrophobic surface: 104.836  Hydrophilic surface: 210.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03525114
PUBCHEM-ZINC06072254