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PUBCHEM-ZINC05117669

 MMsINC code: MMs03205237
Type: Ionized
Formula: C6H7N2O3-
SMILES:   OC(Cc1[nH]ccn1)C(=O)[O-]
InChI:   InChI=1/C6H8N2O3/c9-4(6(10)11)3-5-7-1-2-8-5/h1-2,4,9H,3H2,(H,7,8)(H,10,11)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=7.63096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.133 g/mol  logS: 0.0903  SlogP: -1.93703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634976  Sterimol/B1: 2.90876  Sterimol/B2: 2.94717  Sterimol/B3: 3.04976
  Sterimol/B4: 4.34849  Sterimol/L: 10.4284 
 
 Surface and Volume Properties
  Accessible surface: 313.57  Positive charged surface: 190.618  Negative charged surface: 122.952  Volume: 131.875
  Hydrophobic surface: 147.754  Hydrophilic surface: 165.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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MMs03205236
PUBCHEM-ZINC05117669