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ENAMINE-ZINC03252718

 MMsINC code: MMs01331661
Type: Neutral
Formula: C15H18ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C15H18ClN3O/c1-15(2,3)12-9-13(17-14(20)10-16)19(18-12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=99.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -3.73612  SlogP: 3.3471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838022  Sterimol/B1: 2.24121  Sterimol/B2: 4.916  Sterimol/B3: 5.3381
  Sterimol/B4: 7.95879  Sterimol/L: 13.0761 
 
 Surface and Volume Properties
  Accessible surface: 539.673  Positive charged surface: 290.767  Negative charged surface: 248.906  Volume: 280.875
  Hydrophobic surface: 376.639  Hydrophilic surface: 163.034
 
 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.