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PUBCHEM-ZINC01707143

 MMsINC code: MMs02818997
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)=145.328 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: 0.126352  Sterimol/B1: 2.26823  Sterimol/B2: 2.47785  Sterimol/B3: 4.55287
  Sterimol/B4: 8.39073  Sterimol/L: 13.566 
 
 Surface and Volume Properties
  Accessible surface: 489.128  Positive charged surface: 369.68  Negative charged surface: 119.448  Volume: 270.125
  Hydrophobic surface: 349.129  Hydrophilic surface: 139.999
 
 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


MMs02818998
PUBCHEM-ZINC01707143