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PUBCHEM-ZINC05596691

 MMsINC code: MMs03318490
Type: Neutral
Formula: C13H16N2O3
SMILES:   O1C(CO)C(O)CC1n1c2c(nc1)c(ccc2)C
InChI:   InChI=1/C13H16N2O3/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(17)11(6-16)18-12/h2-4,7,10-12,16-17H,5-6H2,1H3/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=73.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.82796  SlogP: 1.08092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635727  Sterimol/B1: 2.20643  Sterimol/B2: 2.94736  Sterimol/B3: 3.69688
  Sterimol/B4: 5.97032  Sterimol/L: 13.0881 
 
 Surface and Volume Properties
  Accessible surface: 456.219  Positive charged surface: 317.232  Negative charged surface: 138.987  Volume: 236.75
  Hydrophobic surface: 328.926  Hydrophilic surface: 127.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.