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PUBCHEM-ZINC03825298

 MMsINC code: MMs03077311
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3448 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: 0.274666  Sterimol/B1: 2.52876  Sterimol/B2: 2.96349  Sterimol/B3: 3.75186
  Sterimol/B4: 4.385  Sterimol/L: 9.80948 
 
 Surface and Volume Properties
  Accessible surface: 319.45  Positive charged surface: 183.725  Negative charged surface: 135.725  Volume: 142.25
  Hydrophobic surface: 81.6241  Hydrophilic surface: 237.8259
 
 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:


MMs03077310
PUBCHEM-ZINC03825298