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PUBCHEM-ZINC03650146

 MMsINC code: MMs03033733
Type: Ionized
Formula: C6H7N2O3-
SMILES:   O=C1N=CNC1CCC(=O)[O-]
InChI:   InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=21.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.133 g/mol  logS: -0.63029  SlogP: -1.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117835  Sterimol/B1: 2.41466  Sterimol/B2: 2.60311  Sterimol/B3: 3.54509
  Sterimol/B4: 4.94317  Sterimol/L: 10.6183 
 
 Surface and Volume Properties
  Accessible surface: 321.687  Positive charged surface: 186.39  Negative charged surface: 135.298  Volume: 133.875
  Hydrophobic surface: 97.5877  Hydrophilic surface: 224.0993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03033730
PUBCHEM-ZINC03650146