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PUBCHEM-ZINC01704317

 MMsINC code: MMs02818904
Type: Neutral
Formula: C16H21N3O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1N1CCOCC1)cccc2
InChI:   InChI=1/C16H21N3O5/c20-9-12-13(21)14(22)15(24-12)19-11-4-2-1-3-10(11)17-16(19)18-5-7-23-8-6-18/h1-4,12-15,20-22H,5-9H2/t12-,13+,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=164.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.36 g/mol  logS: -2.08381  SlogP: -0.4201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136559  Sterimol/B1: 2.53083  Sterimol/B2: 4.05381  Sterimol/B3: 4.30605
  Sterimol/B4: 8.8942  Sterimol/L: 13.6455 
 
 Surface and Volume Properties
  Accessible surface: 545.943  Positive charged surface: 411.721  Negative charged surface: 134.222  Volume: 301.75
  Hydrophobic surface: 373.344  Hydrophilic surface: 172.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.