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IBS-ZINC05207312

 MMsINC code: MMs01930426
Type: Tautomer
Formula: C23H17N7
SMILES:   [nH]1c2c(nc1-c1c3nc4c(nc3n(Cc3cccnc3)c1N)cccc4)cccc2
InChI:   InChI=1/C23H17N7/c24-21-19(22-27-16-8-2-3-9-17(16)28-22)20-23(29-18-10-4-1-7-15(18)26-20)30(21)13-14-6-5-11-25-12-14/h1-12H,13,24H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.438 g/mol  logS: -6.19367  SlogP: 4.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067743  Sterimol/B1: 3.67513  Sterimol/B2: 4.24968  Sterimol/B3: 6.97588
  Sterimol/B4: 7.36642  Sterimol/L: 15.5281 
 
 Surface and Volume Properties
  Accessible surface: 649.582  Positive charged surface: 401.922  Negative charged surface: 247.659  Volume: 368.125
  Hydrophobic surface: 530.654  Hydrophilic surface: 118.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs01930425
IBS-ZINC05207312