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ASINEX-ZINC00355836

 MMsINC code: MMs00123503
Type: Neutral
Formula: C12H12N2O4
SMILES:   O=C1N(CCCC(O)=O)C(=O)c2c1cc(N)cc2
InChI:   InChI=1/C12H12N2O4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5,13H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -1.73514  SlogP: 0.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575487  Sterimol/B1: 3.21901  Sterimol/B2: 3.32113  Sterimol/B3: 3.78636
  Sterimol/B4: 4.77191  Sterimol/L: 15.4924 
 
 Surface and Volume Properties
  Accessible surface: 460.941  Positive charged surface: 283.955  Negative charged surface: 176.986  Volume: 219.625
  Hydrophobic surface: 222.918  Hydrophilic surface: 238.023
 
 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


MMs00123504
ASINEX-ZINC00355836