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PUBCHEM-ZINC06224742

 MMsINC code: MMs03619769
Type: Neutral
Formula: C12H9N3O5
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-2-6(4-7)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/b13-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.50505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.22 g/mol  logS: -2.30651  SlogP: 0.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312953  Sterimol/B1: 2.13184  Sterimol/B2: 2.49026  Sterimol/B3: 3.52773
  Sterimol/B4: 5.94852  Sterimol/L: 15.7967 
 
 Surface and Volume Properties
  Accessible surface: 470.473  Positive charged surface: 275.944  Negative charged surface: 194.529  Volume: 226.5
  Hydrophobic surface: 169.093  Hydrophilic surface: 301.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03619770
PUBCHEM-ZINC06224742