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PUBCHEM-ZINC06512260

 MMsINC code: MMs03777029
Type: Ionized
Formula: C12H9N4O5-
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H10N4O5/c17-9-8(10(18)15-12(21)14-9)5-13-16-7-3-1-6(2-4-7)11(19)20/h1-5,16H,(H,19,20)(H3,14,15,17,18,21)/p-1/b13-5+

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Potential Energy
Epot(MMFF94)=10.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.227 g/mol  logS: -2.26425  SlogP: -0.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29813e-05  Sterimol/B1: 2.10607  Sterimol/B2: 2.1073  Sterimol/B3: 2.9994
  Sterimol/B4: 5.1518  Sterimol/L: 17.1732 
 
 Surface and Volume Properties
  Accessible surface: 491.215  Positive charged surface: 260.676  Negative charged surface: 230.539  Volume: 238.875
  Hydrophobic surface: 169.801  Hydrophilic surface: 321.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03777028
PUBCHEM-ZINC06512260