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PUBCHEM-ZINC05338301

 MMsINC code: MMs03244434
Type: Neutral
Formula: C17H19N3O4
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C17H19N3O4/c21-14-10-24-17(16(23)15(14)22)18-11-6-8-13(9-7-11)20-19-12-4-2-1-3-5-12/h1-9,14-18,21-23H,10H2/b20-19+/t14-,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=111.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.63873  SlogP: 1.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316464  Sterimol/B1: 3.55338  Sterimol/B2: 3.6862  Sterimol/B3: 3.8463
  Sterimol/B4: 5.79063  Sterimol/L: 18.6751 
 
 Surface and Volume Properties
  Accessible surface: 592.292  Positive charged surface: 362.333  Negative charged surface: 229.959  Volume: 305.5
  Hydrophobic surface: 445.222  Hydrophilic surface: 147.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.