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PUBCHEM-ZINC04824893

 MMsINC code: MMs03175885
Type: Neutral
Formula: C14H19N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1N(C)C)cccc2
InChI:   InChI=1/C14H19N3O4/c1-16(2)14-15-8-5-3-4-6-9(8)17(14)13-12(20)11(19)10(7-18)21-13/h3-6,10-13,18-20H,7H2,1-2H3/t10-,11+,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=118.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -1.79233  SlogP: -0.1907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198273  Sterimol/B1: 2.49364  Sterimol/B2: 3.24003  Sterimol/B3: 4.89891
  Sterimol/B4: 8.59028  Sterimol/L: 11.9774 
 
 Surface and Volume Properties
  Accessible surface: 512.388  Positive charged surface: 385.035  Negative charged surface: 127.353  Volume: 274.125
  Hydrophobic surface: 358.591  Hydrophilic surface: 153.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03175886
PUBCHEM-ZINC04824893