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PUBCHEM-ZINC04678640

 MMsINC code: MMs03153937
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(O)cc1
InChI:   InChI=1/C17H16ClN3O/c1-21-16(13-4-6-14(18)7-5-13)11-20-17(21)19-10-12-2-8-15(22)9-3-12/h2-9,11,22H,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=55.4048 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: 0.03876  Sterimol/B1: 2.48431  Sterimol/B2: 3.44087  Sterimol/B3: 3.94633
  Sterimol/B4: 5.85063  Sterimol/L: 19.4063 
 
 Surface and Volume Properties
  Accessible surface: 560.405  Positive charged surface: 329.428  Negative charged surface: 230.977  Volume: 295.75
  Hydrophobic surface: 468.506  Hydrophilic surface: 91.899
 
 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.