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AURORAFEINCHEMIE-ZINC02023959

 MMsINC code: MMs00449301
Type: Neutral
Formula: C9H8N2O4
SMILES:   OC(=O)c1ccccc1NC(=O)C(=O)N
InChI:   InChI=1/C9H8N2O4/c10-7(12)8(13)11-6-4-2-1-3-5(6)9(14)15/h1-4H,(H2,10,12)(H,11,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -1.83493  SlogP: -0.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116865  Sterimol/B1: 2.29499  Sterimol/B2: 2.39397  Sterimol/B3: 3.28282
  Sterimol/B4: 6.49598  Sterimol/L: 11.8458 
 
 Surface and Volume Properties
  Accessible surface: 383.83  Positive charged surface: 220.263  Negative charged surface: 163.567  Volume: 174.75
  Hydrophobic surface: 150.774  Hydrophilic surface: 233.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00449302
AURORAFEINCHEMIE-ZINC02023959