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PUBCHEM-ZINC03715953

 MMsINC code: MMs03055258
Type: Neutral
Formula: C13H17N3O
SMILES:   O(CC)c1cc(C)c(cc1-c1[nH]nc(N)c1)C
InChI:   InChI=1/C13H17N3O/c1-4-17-12-6-9(3)8(2)5-10(12)11-7-13(14)16-15-11/h5-7H,4H2,1-3H3,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=40.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -3.57367  SlogP: 2.67444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473385  Sterimol/B1: 2.38987  Sterimol/B2: 2.42803  Sterimol/B3: 3.11936
  Sterimol/B4: 9.4118  Sterimol/L: 13.1439 
 
 Surface and Volume Properties
  Accessible surface: 478.197  Positive charged surface: 321.736  Negative charged surface: 156.461  Volume: 237.25
  Hydrophobic surface: 321.469  Hydrophilic surface: 156.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.