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ASINEX-ZINC01718508

MMsINC code: MMs00255889

Type: Ionized
Formula: C9H9N3O7-2
SMILES:   O=C1N(CCC(=O)[O-])C(=O)NC(=O)N1CCC(=O)[O-]
InChI:   InChI=1/C9H11N3O7/c13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-4H2,(H,13,14)(H,15,16)(H,10,17,18)/p-2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-75.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.185 g/mol  logS: -0.48941  SlogP: -3.1664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781341  Sterimol/B1: 2.40682  Sterimol/B2: 2.9352  Sterimol/B3: 3.44473
  Sterimol/B4: 5.35716  Sterimol/L: 14.147 
 
 Surface and Volume Properties
  Accessible surface: 444.698  Positive charged surface: 218.73  Negative charged surface: 225.967  Volume: 209.5
  Hydrophobic surface: 110.803  Hydrophilic surface: 333.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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MMs00255888
ASINEX-ZINC01718508