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PUBCHEM-ZINC06512941

 MMsINC code: MMs03777371
Type: Ionized
Formula: C8H5N2O4-
SMILES:   O=C(CN=O)c1ncc(cc1)C(=O)[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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.138 g/mol  logS: -1.24184  SlogP: -0.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01586  Sterimol/B1: 2.40079  Sterimol/B2: 2.54366  Sterimol/B3: 2.83364
  Sterimol/B4: 4.85046  Sterimol/L: 13.0169 
 
 Surface and Volume Properties
  Accessible surface: 361.901  Positive charged surface: 153.006  Negative charged surface: 208.895  Volume: 158.25
  Hydrophobic surface: 211.673  Hydrophilic surface: 150.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03777370
PUBCHEM-ZINC06512941