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PUBCHEM-ZINC04678325

 MMsINC code: MMs03153727
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1cc(ccc1)-c1n(C)c(nc1)NCc1cc(O)ccc1
InChI:   InChI=1/C17H16ClN3O/c1-21-16(13-5-3-6-14(18)9-13)11-20-17(21)19-10-12-4-2-7-15(22)8-12/h2-9,11,22H,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=53.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.81673  SlogP: 4.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510933  Sterimol/B1: 3.60982  Sterimol/B2: 3.71762  Sterimol/B3: 4.15438
  Sterimol/B4: 5.83575  Sterimol/L: 17.3868 
 
 Surface and Volume Properties
  Accessible surface: 562.451  Positive charged surface: 329.119  Negative charged surface: 233.332  Volume: 296.375
  Hydrophobic surface: 470.565  Hydrophilic surface: 91.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.