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PUBCHEM-ZINC05614830

 MMsINC code: MMs03325143
Type: Neutral
Formula: C15H17N3O3
SMILES:   Oc1c(CO)c(CO)c(nc1C)N=Nc1ccc(cc1)C
InChI:   InChI=1/C15H17N3O3/c1-9-3-5-11(6-4-9)17-18-15-13(8-20)12(7-19)14(21)10(2)16-15/h3-6,19-21H,7-8H2,1-2H3/b18-17+

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Potential Energy
Epot(MMFF94)=77.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.2982  SlogP: 3.33684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181338  Sterimol/B1: 2.41629  Sterimol/B2: 2.75514  Sterimol/B3: 4.58472
  Sterimol/B4: 5.81678  Sterimol/L: 15.4943 
 
 Surface and Volume Properties
  Accessible surface: 545.898  Positive charged surface: 360.097  Negative charged surface: 185.801  Volume: 274.625
  Hydrophobic surface: 381.439  Hydrophilic surface: 164.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.