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PUBCHEM-ZINC06293247

 MMsINC code: MMs03660748
Type: Ionized
Formula: C6H9N2O4-
SMILES:   O=C([O-])C1(N)CC([NH2+]C1)C(=O)[O-]
InChI:   InChI=1/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/p-1/t3-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=40.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.148 g/mol  logS: 0.11236  SlogP: -5.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295245  Sterimol/B1: 2.52713  Sterimol/B2: 3.46924  Sterimol/B3: 3.55671
  Sterimol/B4: 4.70131  Sterimol/L: 9.52726 
 
 Surface and Volume Properties
  Accessible surface: 325.807  Positive charged surface: 185.895  Negative charged surface: 139.912  Volume: 144.625
  Hydrophobic surface: 77.5581  Hydrophilic surface: 248.2489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03660747
PUBCHEM-ZINC06293247