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CHEMDIV-ZINC00187625

 MMsINC code: MMs00836912
Type: Tautomer
Formula: C22H14N4
SMILES:   [nH]1c2c(nc1C=1c3n(-c4c(C=1)cccc4)c1c(n3)cccc1)cccc2
InChI:   InChI=1/C22H14N4/c1-5-11-19-14(7-1)13-15(21-23-16-8-2-3-9-17(16)24-21)22-25-18-10-4-6-12-20(18)26(19)22/h1-13H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.382 g/mol  logS: -5.98506  SlogP: 4.62139  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.41325e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09995  Sterimol/B3: 2.50104
  Sterimol/B4: 10.3368  Sterimol/L: 15.7164 
 
 Surface and Volume Properties
  Accessible surface: 573.768  Positive charged surface: 301.15  Negative charged surface: 272.618  Volume: 321.125
  Hydrophobic surface: 522.862  Hydrophilic surface: 50.906
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00836911
CHEMDIV-ZINC00187625