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AURORAFEINCHEMIE-ZINC06665861

 MMsINC code: MMs00478159
Type: Neutral
Formula: C20H17N3O5
SMILES:   O(C)c1ccc(N\C=C/2\C(=O)C(=NN(CC(O)=O)C\2=O)c2ccccc2)cc1
InChI:   InChI=1/C20H17N3O5/c1-28-15-9-7-14(8-10-15)21-11-16-19(26)18(13-5-3-2-4-6-13)22-23(20(16)27)12-17(24)25/h2-11,21H,12H2,1H3,(H,24,25)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.36243  SlogP: 1.8912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281591  Sterimol/B1: 2.89742  Sterimol/B2: 3.73901  Sterimol/B3: 4.36779
  Sterimol/B4: 8.87067  Sterimol/L: 18.4383 
 
 Surface and Volume Properties
  Accessible surface: 642.939  Positive charged surface: 377.734  Negative charged surface: 265.204  Volume: 344
  Hydrophobic surface: 462.206  Hydrophilic surface: 180.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00478160
AURORAFEINCHEMIE-ZINC06665861