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PUBCHEM-ZINC04530025

 MMsINC code: MMs03129329
Type: Neutral
Formula: C16H19N3O2
SMILES:   OCCc1ccc(NN=Nc2ccc(cc2)CCO)cc1
InChI:   InChI=1/C16H19N3O2/c20-11-9-13-1-5-15(6-2-13)17-19-18-16-7-3-14(4-8-16)10-12-21/h1-8,20-21H,9-12H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=65.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -2.63995  SlogP: 2.86694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217763  Sterimol/B1: 2.24744  Sterimol/B2: 3.27667  Sterimol/B3: 3.30971
  Sterimol/B4: 4.91614  Sterimol/L: 19.2778 
 
 Surface and Volume Properties
  Accessible surface: 575.611  Positive charged surface: 366.007  Negative charged surface: 209.605  Volume: 283.25
  Hydrophobic surface: 443.026  Hydrophilic surface: 132.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.