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PUBCHEM-ZINC06195815

 MMsINC code: MMs03599603
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cc(cc(OCC)c1O)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C19H16ClN3O2/c1-3-25-17-9-12(8-14(20)18(17)24)7-13(10-21)19-22-15-5-4-11(2)6-16(15)23-19/h4-9,24H,3H2,1-2H3,(H,22,23)/b13-7-

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Potential Energy
Epot(MMFF94)=94.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.49449  SlogP: 4.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965431  Sterimol/B1: 2.22579  Sterimol/B2: 3.34051  Sterimol/B3: 6.76886
  Sterimol/B4: 8.5224  Sterimol/L: 16.344 
 
 Surface and Volume Properties
  Accessible surface: 597.8  Positive charged surface: 338.681  Negative charged surface: 259.119  Volume: 323.375
  Hydrophobic surface: 428.313  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.