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PUBCHEM-ZINC06512941

 MMsINC code: MMs03777370
Type: Neutral
Formula: C8H6N2O4
SMILES:   OC(=O)c1ccc(nc1)C(=O)CN=O
InChI:   InChI=1/C8H6N2O4/c11-7(4-10-14)6-2-1-5(3-9-6)8(12)13/h1-3H,4H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.146 g/mol  logS: -0.98139  SlogP: 0.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131721  Sterimol/B1: 2.43554  Sterimol/B2: 2.54333  Sterimol/B3: 2.62562
  Sterimol/B4: 4.87501  Sterimol/L: 13.1994 
 
 Surface and Volume Properties
  Accessible surface: 363.004  Positive charged surface: 186.502  Negative charged surface: 176.502  Volume: 159.875
  Hydrophobic surface: 212.202  Hydrophilic surface: 150.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03777371
PUBCHEM-ZINC06512941