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PUBCHEM-ZINC05553268

 MMsINC code: MMs03305272
Type: Neutral
Formula: C11H9N3O4
SMILES:   O=C1NC(=NC(=O)C1)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H9N3O4/c15-8-5-9(16)14-11(13-8)12-7-3-1-6(2-4-7)10(17)18/h1-4H,5H2,(H,17,18)(H2,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.21 g/mol  logS: -2.29774  SlogP: 0.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285101  Sterimol/B1: 2.16231  Sterimol/B2: 3.38657  Sterimol/B3: 3.40574
  Sterimol/B4: 5.09474  Sterimol/L: 14.6761 
 
 Surface and Volume Properties
  Accessible surface: 434.366  Positive charged surface: 236.437  Negative charged surface: 197.929  Volume: 207
  Hydrophobic surface: 179.686  Hydrophilic surface: 254.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03305273
PUBCHEM-ZINC05553268