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PUBCHEM-ZINC00421820

 MMsINC code: MMs02680915
Type: Neutral
Formula: C19H16ClN3O
SMILES:   Clc1cc(Nc2nc3c(cc2C#N)cc(cc3)CC)c(OC)cc1
InChI:   InChI=1/C19H16ClN3O/c1-3-12-4-6-16-13(8-12)9-14(11-21)19(22-16)23-17-10-15(20)5-7-18(17)24-2/h4-10H,3H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.81 g/mol  logS: -6.02974  SlogP: 5.07445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485465  Sterimol/B1: 2.26514  Sterimol/B2: 4.96048  Sterimol/B3: 5.58455
  Sterimol/B4: 6.76309  Sterimol/L: 16.6739 
 
 Surface and Volume Properties
  Accessible surface: 589.505  Positive charged surface: 334.791  Negative charged surface: 249.145  Volume: 317.875
  Hydrophobic surface: 463.273  Hydrophilic surface: 126.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.