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CHEMDIV-ZINC00201195

 MMsINC code: MMs00838481
Type: Tautomer
Formula: C22H18N4
SMILES:   [nH]1cc(c2c1cccc2)-c1nc2n(C=CC=C2)c1Nc1ccccc1C
InChI:   InChI=1/C22H18N4/c1-15-8-2-4-10-18(15)24-22-21(25-20-12-6-7-13-26(20)22)17-14-23-19-11-5-3-9-16(17)19/h2-14,23-24H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.39285  SlogP: 5.58092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931989  Sterimol/B1: 2.37231  Sterimol/B2: 2.52762  Sterimol/B3: 5.47419
  Sterimol/B4: 10.2583  Sterimol/L: 14.896 
 
 Surface and Volume Properties
  Accessible surface: 582.881  Positive charged surface: 315.511  Negative charged surface: 255.971  Volume: 334.125
  Hydrophobic surface: 517.565  Hydrophilic surface: 65.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00838480
CHEMDIV-ZINC00201195