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PUBCHEM-ZINC05131743

 MMsINC code: MMs03206614
Type: Ionized
Formula: C5H6N2O5-2
SMILES:   O=C(NC(CN)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.112 g/mol  logS: 0.03295  SlogP: -5.0703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107651  Sterimol/B1: 2.51502  Sterimol/B2: 3.38859  Sterimol/B3: 3.49112
  Sterimol/B4: 5.08405  Sterimol/L: 10.5525 
 
 Surface and Volume Properties
  Accessible surface: 325.73  Positive charged surface: 149.6  Negative charged surface: 176.13  Volume: 136.125
  Hydrophobic surface: 56.0374  Hydrophilic surface: 269.6926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03206613
PUBCHEM-ZINC05131743