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CHEMDIV-ZINC04192743

 MMsINC code: MMs00931881
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cc(OC)c(Nc2nc3cc(OC)ccc3cc2C#N)cc1C
InChI:   InChI=1/C19H16ClN3O2/c1-11-6-17(18(25-3)9-15(11)20)23-19-13(10-21)7-12-4-5-14(24-2)8-16(12)22-19/h4-9H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.25145  SlogP: 4.8291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493357  Sterimol/B1: 2.30708  Sterimol/B2: 2.37872  Sterimol/B3: 4.69885
  Sterimol/B4: 10.2037  Sterimol/L: 15.5483 
 
 Surface and Volume Properties
  Accessible surface: 592.402  Positive charged surface: 358.692  Negative charged surface: 228.429  Volume: 325.125
  Hydrophobic surface: 478.429  Hydrophilic surface: 113.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.