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PUBCHEM-ZINC05854255

 MMsINC code: MMs03418681
Type: Neutral
Formula: C16H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(OCC=C(C)C)Cn1ccnc1
InChI:   InChI=1/C16H18Cl2N2O/c1-12(2)5-8-21-16(10-20-7-6-19-11-20)14-4-3-13(17)9-15(14)18/h3-7,9,11,16H,8,10H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.239 g/mol  logS: -4.41926  SlogP: 5.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153266  Sterimol/B1: 2.52281  Sterimol/B2: 3.63269  Sterimol/B3: 5.41423
  Sterimol/B4: 7.48858  Sterimol/L: 14.5684 
 
 Surface and Volume Properties
  Accessible surface: 559.611  Positive charged surface: 302.924  Negative charged surface: 256.687  Volume: 305
  Hydrophobic surface: 511.285  Hydrophilic surface: 48.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.