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PUBCHEM-ZINC03715965

 MMsINC code: MMs03055266
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1cc(-c2n[nH]c(N)c2)c(OCc2ccccc2)cc1C
InChI:   InChI=1/C17H16ClN3O/c1-11-7-16(22-10-12-5-3-2-4-6-12)13(8-14(11)18)15-9-17(19)21-20-15/h2-9H,10H2,1H3,(H3,19,20,21)

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Potential Energy
Epot(MMFF94)=90.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.96128  SlogP: 4.46612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718881  Sterimol/B1: 2.05245  Sterimol/B2: 3.61438  Sterimol/B3: 3.62124
  Sterimol/B4: 11.1844  Sterimol/L: 15.0536 
 
 Surface and Volume Properties
  Accessible surface: 561.569  Positive charged surface: 314.024  Negative charged surface: 247.544  Volume: 296.5
  Hydrophobic surface: 440.92  Hydrophilic surface: 120.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.