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NCID-ZINC05369088

 MMsINC code: MMs02455271
Type: Neutral
Formula: C19H21ClN4O8
SMILES:   Clc1nc(nc2[nH]ccc12)N(C(=O)C)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O
)C
InChI:   InChI=1/C19H21ClN4O8/c1-8(25)24(19-22-16(20)12-5-6-21-17(12)23-19)18-15(31-11(4)28)14(30-10(3)27)13(32-18)7-29-9(2)26/h5-6,13-15,18H,7H2,1-4H3,(H,21,22,23)/t13-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=67.6114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.85 g/mol  logS: -4.98425  SlogP: 1.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399799  Sterimol/B1: 2.482  Sterimol/B2: 4.54116  Sterimol/B3: 8.72179
  Sterimol/B4: 9.4291  Sterimol/L: 13.8806 
 
 Surface and Volume Properties
  Accessible surface: 687.736  Positive charged surface: 394.982  Negative charged surface: 286.93  Volume: 395.375
  Hydrophobic surface: 468.779  Hydrophilic surface: 218.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.