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ENAMINE-ZINC02649917

 MMsINC code: MMs01274673
Type: Neutral
Formula: C19H18ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)-c1cc(ccc1C)C)-c1ccccc1
InChI:   InChI=1/C19H18ClN3O/c1-13-8-9-14(2)16(10-13)17-11-18(21-19(24)12-20)23(22-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=117.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.826 g/mol  logS: -6.16044  SlogP: 4.33344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733283  Sterimol/B1: 2.33225  Sterimol/B2: 4.96456  Sterimol/B3: 6.37494
  Sterimol/B4: 6.90988  Sterimol/L: 15.2172 
 
 Surface and Volume Properties
  Accessible surface: 597.358  Positive charged surface: 302.409  Negative charged surface: 294.949  Volume: 323
  Hydrophobic surface: 484.748  Hydrophilic surface: 112.61
 
 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.