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PUBCHEM-ZINC05996807

 MMsINC code: MMs03480822
Type: Neutral
Formula: C11H8N4O5
SMILES:   OC=1NC(=O)NC(=O)C=1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H8N4O5/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-5(2-4-6)10(18)19/h1-4H,(H,18,19)(H3,12,13,16,17,20)/b15-14+

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Potential Energy
Epot(MMFF94)=29.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.208 g/mol  logS: -2.27457  SlogP: 1.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.86892e-07  Sterimol/B1: 2.0977  Sterimol/B2: 2.09773  Sterimol/B3: 2.77551
  Sterimol/B4: 5.8043  Sterimol/L: 16.1829 
 
 Surface and Volume Properties
  Accessible surface: 456.672  Positive charged surface: 255.532  Negative charged surface: 201.14  Volume: 222
  Hydrophobic surface: 175.979  Hydrophilic surface: 280.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03480823
PUBCHEM-ZINC05996807