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NCID-ZINC01740317

 MMsINC code: MMs02359236
Type: Ionized
Formula: C5H5N2O4-
SMILES:   o1nc(O)cc1C(N)C(=O)[O-]
InChI:   InChI=1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.105 g/mol  logS: -0.05467  SlogP: -1.7746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139629  Sterimol/B1: 2.42874  Sterimol/B2: 2.72107  Sterimol/B3: 3.73429
  Sterimol/B4: 3.9747  Sterimol/L: 10.307 
 
 Surface and Volume Properties
  Accessible surface: 304.948  Positive charged surface: 135.498  Negative charged surface: 169.45  Volume: 123
  Hydrophobic surface: 70.7848  Hydrophilic surface: 234.1632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02359235
NCID-ZINC01740317