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PUBCHEM-ZINC05625229

 MMsINC code: MMs03327869
Type: Neutral
Formula: C17H17N3O5
SMILES:   OC=1N(CC=C)C(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(O)=O)/CC
InChI:   InChI=1/C17H17N3O5/c1-3-8-20-15(22)13(14(21)19-17(20)25)12(4-2)18-11-7-5-6-10(9-11)16(23)24/h3,5-7,9,22H,1,4,8H2,2H3,(H,23,24)(H,19,21,25)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.339 g/mol  logS: -3.20468  SlogP: 2.3747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420798  Sterimol/B1: 2.35554  Sterimol/B2: 2.75789  Sterimol/B3: 6.95132
  Sterimol/B4: 8.11954  Sterimol/L: 12.6955 
 
 Surface and Volume Properties
  Accessible surface: 554.049  Positive charged surface: 325.499  Negative charged surface: 228.549  Volume: 309.5
  Hydrophobic surface: 272.131  Hydrophilic surface: 281.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03327870
PUBCHEM-ZINC05625229