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PUBCHEM-ZINC05591494

 MMsINC code: MMs03316047
Type: Neutral
Formula: C12H19N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)C(CCC)C
InChI:   InChI=1/C12H19N3O/c1-5-6-8(2)11(16)15-12-13-9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3,(H,13,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=9.89877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -3.15969  SlogP: 2.46814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03335  Sterimol/B1: 2.59162  Sterimol/B2: 3.55831  Sterimol/B3: 3.8435
  Sterimol/B4: 5.2035  Sterimol/L: 15.4487 
 
 Surface and Volume Properties
  Accessible surface: 490.62  Positive charged surface: 348.467  Negative charged surface: 142.153  Volume: 235.75
  Hydrophobic surface: 383.476  Hydrophilic surface: 107.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.