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CHEMDIV-ZINC01210170

 MMsINC code: MMs00864346
Type: Tautomer
Formula: C26H20N6
SMILES:   [nH]1c2cc(ccc2nc1-c1ccc(N)cc1)-c1cc2nc([nH]c2cc1)-c1ccc(N)cc
1
InChI:   InChI=1/C26H20N6/c27-19-7-1-15(2-8-19)25-29-21-11-5-17(13-23(21)31-25)18-6-12-22-24(14-18)32-26(30-22)16-3-9-20(28)10-4-16/h1-14H,27-28H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.488 g/mol  logS: -9.46374  SlogP: 5.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63855e-07  Sterimol/B1: 2.10112  Sterimol/B2: 2.10137  Sterimol/B3: 3.44145
  Sterimol/B4: 5.99355  Sterimol/L: 25.5119 
 
 Surface and Volume Properties
  Accessible surface: 712.209  Positive charged surface: 406.783  Negative charged surface: 294.242  Volume: 400.375
  Hydrophobic surface: 520.497  Hydrophilic surface: 191.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00864345
CHEMDIV-ZINC01210170