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NCID-ZINC04934084

 MMsINC code: MMs02416932
Type: Neutral
Formula: C18H20ClN5O8
SMILES:   Clc1nc(nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)NC(=O)C
InChI:   InChI=1/C18H20ClN5O8/c1-7(25)21-18-22-15(19)12-16(23-18)24(6-20-12)17-14(31-10(4)28)13(30-9(3)27)11(32-17)5-29-8(2)26/h6,11,13-14,17H,5H2,1-4H3,(H,21,22,23,25)/t11-,13+,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.838 g/mol  logS: -4.64149  SlogP: 0.8575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117633  Sterimol/B1: 2.16401  Sterimol/B2: 4.81379  Sterimol/B3: 6.70232
  Sterimol/B4: 7.84363  Sterimol/L: 18.7185 
 
 Surface and Volume Properties
  Accessible surface: 711.401  Positive charged surface: 424.155  Negative charged surface: 287.245  Volume: 383.875
  Hydrophobic surface: 506.791  Hydrophilic surface: 204.61
 
 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.