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ENAMINE-ZINC02032242

 MMsINC code: MMs01247664
Type: Neutral
Formula: C13H10N2O4
SMILES:   OC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1
InChI:   InChI=1/C13H10N2O4/c16-12(10-2-1-7-15(19)8-10)14-11-5-3-9(4-6-11)13(17)18/h1-8H,(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.233 g/mol  logS: -2.39942  SlogP: 1.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134196  Sterimol/B1: 2.21077  Sterimol/B2: 2.70134  Sterimol/B3: 2.88909
  Sterimol/B4: 5.28989  Sterimol/L: 16.1895 
 
 Surface and Volume Properties
  Accessible surface: 460.974  Positive charged surface: 217.316  Negative charged surface: 243.657  Volume: 227.125
  Hydrophobic surface: 284.346  Hydrophilic surface: 176.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01247665
ENAMINE-ZINC02032242