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ENAMINE-ZINC00200653

 MMsINC code: MMs01226738
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(NCc1nc2c(n1C(C)C)cccc2)C
InChI:   InChI=1/C13H17N3O/c1-9(2)16-12-7-5-4-6-11(12)15-13(16)8-14-10(3)17/h4-7,9H,8H2,1-3H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=25.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.33832  SlogP: 2.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13117  Sterimol/B1: 2.52526  Sterimol/B2: 2.54306  Sterimol/B3: 4.4876
  Sterimol/B4: 7.63185  Sterimol/L: 13.6836 
 
 Surface and Volume Properties
  Accessible surface: 470.856  Positive charged surface: 288.394  Negative charged surface: 182.462  Volume: 237.125
  Hydrophobic surface: 347.019  Hydrophilic surface: 123.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.