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CHEMBLOCK-ZINC04622505

 MMsINC code: MMs00563137
Type: Tautomer
Formula: C19H14N4
SMILES:   [nH]1c(c(nc1-c1ccccc1)-c1ncccc1)-c1ncccc1
InChI:   InChI=1/C19H14N4/c1-2-8-14(9-3-1)19-22-17(15-10-4-6-12-20-15)18(23-19)16-11-5-7-13-21-16/h1-13H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.349 g/mol  logS: -4.88644  SlogP: 4.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123936  Sterimol/B1: 2.73567  Sterimol/B2: 2.74422  Sterimol/B3: 6.19376
  Sterimol/B4: 6.24694  Sterimol/L: 14.7365 
 
 Surface and Volume Properties
  Accessible surface: 545.179  Positive charged surface: 323.034  Negative charged surface: 222.145  Volume: 293.75
  Hydrophobic surface: 506.982  Hydrophilic surface: 38.197
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00563136
CHEMBLOCK-ZINC04622505