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IBS-ZINC00446341

 MMsINC code: MMs01736177
Type: Neutral
Formula: C17H17N3O
SMILES:   Oc1ccccc1-c1nc(nn1-c1ccccc1)CCC
InChI:   InChI=1/C17H17N3O/c1-2-8-16-18-17(14-11-6-7-12-15(14)21)20(19-16)13-9-4-3-5-10-13/h3-7,9-12,21H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=83.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -4.73424  SlogP: 3.59237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949239  Sterimol/B1: 3.32777  Sterimol/B2: 4.01818  Sterimol/B3: 5.76628
  Sterimol/B4: 6.19529  Sterimol/L: 13.5408 
 
 Surface and Volume Properties
  Accessible surface: 536.077  Positive charged surface: 340.77  Negative charged surface: 195.307  Volume: 279.75
  Hydrophobic surface: 449.268  Hydrophilic surface: 86.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.