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ENAMINE-ZINC04200408

 MMsINC code: MMs01533169
Type: Neutral
Formula: C16H20ClN3O
SMILES:   ClC(C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)C
InChI:   InChI=1/C16H20ClN3O/c1-11(17)15(21)18-14-10-13(16(2,3)4)19-20(14)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=99.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -4.06333  SlogP: 4.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935649  Sterimol/B1: 2.18697  Sterimol/B2: 3.33292  Sterimol/B3: 4.66763
  Sterimol/B4: 10.8708  Sterimol/L: 12.3608 
 
 Surface and Volume Properties
  Accessible surface: 565.839  Positive charged surface: 305.522  Negative charged surface: 260.317  Volume: 294.625
  Hydrophobic surface: 398.445  Hydrophilic surface: 167.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.