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ENAMINE-ZINC05211594

 MMsINC code: MMs01597867
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCCC)=O)-c1ccccc1
InChI:   InChI=1/C16H18ClN3O3/c1-3-9-18-13(21)10-23-16(22)14-11(2)19-20(15(14)17)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=74.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -3.98101  SlogP: 2.51712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300114  Sterimol/B1: 2.51699  Sterimol/B2: 3.95133  Sterimol/B3: 4.59948
  Sterimol/B4: 6.67308  Sterimol/L: 19.9649 
 
 Surface and Volume Properties
  Accessible surface: 621.519  Positive charged surface: 345.12  Negative charged surface: 276.398  Volume: 309.375
  Hydrophobic surface: 500.353  Hydrophilic surface: 121.166
 
 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.