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CHEMBRIDGE-ZINC04844946

 MMsINC code: MMs00801267
Type: Tautomer
Formula: C23H18N6
SMILES:   [nH]1c2c(nc1/C(=N/N=C/c1c3c([nH]c1)cccc3)/Nc1ccccc1)cccc2
InChI:   InChI=1/C23H18N6/c1-2-8-17(9-3-1)26-23(22-27-20-12-6-7-13-21(20)28-22)29-25-15-16-14-24-19-11-5-4-10-18(16)19/h1-15,24H,(H,26,29)(H,27,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.439 g/mol  logS: -5.9982  SlogP: 4.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596804  Sterimol/B1: 3.64789  Sterimol/B2: 3.70698  Sterimol/B3: 4.40068
  Sterimol/B4: 9.02251  Sterimol/L: 16.1893 
 
 Surface and Volume Properties
  Accessible surface: 635.923  Positive charged surface: 356.781  Negative charged surface: 275.315  Volume: 365.125
  Hydrophobic surface: 515.583  Hydrophilic surface: 120.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Parent related molecule:


MMs00801266
CHEMBRIDGE-ZINC04844946