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CHEMBRIDGE-ZINC04739789

 MMsINC code: MMs00781621
Type: Neutral
Formula: C19H15Cl2N3O
SMILES:   Clc1cc(cc(Cl)c1OCC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H15Cl2N3O/c1-3-25-18-14(20)8-12(9-15(18)21)7-13(10-22)19-23-16-5-4-11(2)6-17(16)24-19/h4-9H,3H2,1-2H3,(H,23,24)/b13-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.255 g/mol  logS: -6.59073  SlogP: 5.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658392  Sterimol/B1: 3.74992  Sterimol/B2: 4.3166  Sterimol/B3: 4.9951
  Sterimol/B4: 7.94369  Sterimol/L: 13.823 
 
 Surface and Volume Properties
  Accessible surface: 588.175  Positive charged surface: 290.419  Negative charged surface: 297.756  Volume: 335.25
  Hydrophobic surface: 461.877  Hydrophilic surface: 126.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.