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PUBCHEM-ZINC06158065

 MMsINC code: MMs03569084
Type: Ionized
Formula: C7H9N2O3-
SMILES:   O=C1NNC(=CC1)CCC(=O)[O-]
InChI:   InChI=1/C7H10N2O3/c10-6-3-1-5(8-9-6)2-4-7(11)12/h1,8H,2-4H2,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=23.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.16 g/mol  logS: -0.08266  SlogP: -1.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852164  Sterimol/B1: 2.67414  Sterimol/B2: 2.75445  Sterimol/B3: 3.24995
  Sterimol/B4: 4.7074  Sterimol/L: 12.1459 
 
 Surface and Volume Properties
  Accessible surface: 350.942  Positive charged surface: 208.052  Negative charged surface: 142.89  Volume: 149.25
  Hydrophobic surface: 132.644  Hydrophilic surface: 218.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03569083
PUBCHEM-ZINC06158065