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PUBCHEM-ZINC06195817

 MMsINC code: MMs03599604
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(cc(OCC)c1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H14ClN3O2/c1-2-24-16-9-11(8-13(19)17(16)23)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9,23H,2H2,1H3,(H,21,22)/b12-7-

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Potential Energy
Epot(MMFF94)=92.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -5.02057  SlogP: 4.38478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115904  Sterimol/B1: 2.16711  Sterimol/B2: 4.53484  Sterimol/B3: 6.4959
  Sterimol/B4: 7.5558  Sterimol/L: 15.1523 
 
 Surface and Volume Properties
  Accessible surface: 567.96  Positive charged surface: 314.379  Negative charged surface: 253.581  Volume: 308.125
  Hydrophobic surface: 398.473  Hydrophilic surface: 169.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.