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ASINEX-ZINC06667673

MMsINC code: MMs00441893

Type: Ionized
Formula: C4H3N2O3-
SMILES:   Oc1[nH]cc(n1)C(=O)[O-]
InChI:   InChI=1/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.079 g/mol  logS: -0.61166  SlogP: -1.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.05394e-08  Sterimol/B1: 2.09714  Sterimol/B2: 2.09722  Sterimol/B3: 2.42836
  Sterimol/B4: 4.75568  Sterimol/L: 9.2016 
 
 Surface and Volume Properties
  Accessible surface: 269.778  Positive charged surface: 123.799  Negative charged surface: 145.979  Volume: 99
  Hydrophobic surface: 32.5143  Hydrophilic surface: 237.2637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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MMs00441892
ASINEX-ZINC06667673