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PUBCHEM-ZINC05700466

 MMsINC code: MMs03352995
Type: Neutral
Formula: C20H17N3O6
SMILES:   O1c2c(OCC1C(=O)N=Nc1c3c(n(CC(OC)=O)c1O)cccc3)cccc2
InChI:   InChI=1/C20H17N3O6/c1-27-17(24)10-23-13-7-3-2-6-12(13)18(20(23)26)21-22-19(25)16-11-28-14-8-4-5-9-15(14)29-16/h2-9,16,26H,10-11H2,1H3/b22-21+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.371 g/mol  logS: -4.42646  SlogP: 3.2366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386008  Sterimol/B1: 2.24568  Sterimol/B2: 2.37364  Sterimol/B3: 4.40823
  Sterimol/B4: 10.174  Sterimol/L: 18.1815 
 
 Surface and Volume Properties
  Accessible surface: 662.511  Positive charged surface: 410.276  Negative charged surface: 246.991  Volume: 349
  Hydrophobic surface: 538.803  Hydrophilic surface: 123.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.