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CHEMBRIDGE-ZINC04863853

 MMsINC code: MMs00804674
Type: Tautomer
Formula: C21H16N2
SMILES:   [nH]1c2c(nc1/C(=C\c1ccccc1)/c1ccccc1)cccc2
InChI:   InChI=1/C21H16N2/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)21-22-19-13-7-8-14-20(19)23-21/h1-15H,(H,22,23)/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.373 g/mol  logS: -5.66117  SlogP: 4.96909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139314  Sterimol/B1: 3.14849  Sterimol/B2: 3.17926  Sterimol/B3: 4.03596
  Sterimol/B4: 9.21587  Sterimol/L: 13.6143 
 
 Surface and Volume Properties
  Accessible surface: 558.499  Positive charged surface: 306.475  Negative charged surface: 252.024  Volume: 304.375
  Hydrophobic surface: 528.271  Hydrophilic surface: 30.228
 
 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:


MMs00804673
CHEMBRIDGE-ZINC04863853