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NCID-ZINC05540132

 MMsINC code: MMs02471500
Type: Neutral
Formula: C20H24N4O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2NC=NC(=O)c2nc1CC(OCC)
=O
InChI:   InChI=1/C20H24N4O10/c1-5-30-14(28)6-13-23-15-18(21-8-22-19(15)29)24(13)20-17(33-11(4)27)16(32-10(3)26)12(34-20)7-31-9(2)25/h8,12,16-17,20H,5-7H2,1-4H3,(H,21,22,29)/t12-,16+,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.43 g/mol  logS: -3.07117  SlogP: 0.00207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.352584  Sterimol/B1: 3.24053  Sterimol/B2: 5.17172  Sterimol/B3: 8.93279
  Sterimol/B4: 9.14352  Sterimol/L: 16.5713 
 
 Surface and Volume Properties
  Accessible surface: 771.286  Positive charged surface: 479.542  Negative charged surface: 291.744  Volume: 410.875
  Hydrophobic surface: 478.531  Hydrophilic surface: 292.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.