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CHEMBRIDGE-ZINC02283805

 MMsINC code: MMs00706093
Type: Tautomer
Formula: C22H17N3
SMILES:   [nH]1c2c(nc1-c1ccccc1\N=C\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C22H17N3/c1-2-9-17(10-3-1)11-8-16-23-19-13-5-4-12-18(19)22-24-20-14-6-7-15-21(20)25-22/h1-16H,(H,24,25)/b11-8+,23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.399 g/mol  logS: -6.9208  SlogP: 5.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260397  Sterimol/B1: 2.88961  Sterimol/B2: 3.37778  Sterimol/B3: 5.50629
  Sterimol/B4: 8.25048  Sterimol/L: 16.1301 
 
 Surface and Volume Properties
  Accessible surface: 611.197  Positive charged surface: 338.979  Negative charged surface: 272.219  Volume: 330.5
  Hydrophobic surface: 569.314  Hydrophilic surface: 41.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00706092
CHEMBRIDGE-ZINC02283805