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CHEMBRIDGE-ZINC00138892

 MMsINC code: MMs00590943
Type: Tautomer
Formula: C19H14N2
SMILES:   [nH]1c2c(nc1-c1ccc(cc1)-c1ccccc1)cccc2
InChI:   InChI=1/C19H14N2/c1-2-6-14(7-3-1)15-10-12-16(13-11-15)19-20-17-8-4-5-9-18(17)21-19/h1-13H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.335 g/mol  logS: -6.91662  SlogP: 4.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60413e-07  Sterimol/B1: 2.09901  Sterimol/B2: 2.10242  Sterimol/B3: 3.87178
  Sterimol/B4: 4.04043  Sterimol/L: 18.0017 
 
 Surface and Volume Properties
  Accessible surface: 522.941  Positive charged surface: 260.033  Negative charged surface: 251.837  Volume: 278
  Hydrophobic surface: 487.14  Hydrophilic surface: 35.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00590942
CHEMBRIDGE-ZINC00138892