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NCID-ZINC05541696

 MMsINC code: MMs02472143
Type: Neutral
Formula: C21H23N3O6
SMILES:   O1CC(O)C(O)C(O)C1Nc1cc2c(N=C(N(C2=O)c2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C21H23N3O6/c1-11-22-16-8-3-12(23-20-19(27)18(26)17(25)10-30-20)9-15(16)21(28)24(11)13-4-6-14(29-2)7-5-13/h3-9,17-20,23,25-27H,10H2,1-2H3/t17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -3.32811  SlogP: 1.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379127  Sterimol/B1: 2.46955  Sterimol/B2: 2.65984  Sterimol/B3: 4.79655
  Sterimol/B4: 6.94085  Sterimol/L: 20.9144 
 
 Surface and Volume Properties
  Accessible surface: 669.569  Positive charged surface: 459.607  Negative charged surface: 209.962  Volume: 372.5
  Hydrophobic surface: 461.531  Hydrophilic surface: 208.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.