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IBS-ZINC05462151

 MMsINC code: MMs01950865
Type: Tautomer
Formula: C20H20N6
SMILES:   [nH]1c2c(nc1N\N=C\c1c(n(nc1C)Cc1ccccc1)C)cccc2
InChI:   InChI=1/C20H20N6/c1-14-17(15(2)26(25-14)13-16-8-4-3-5-9-16)12-21-24-20-22-18-10-6-7-11-19(18)23-20/h3-12H,13H2,1-2H3,(H2,22,23,24)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.422 g/mol  logS: -4.75308  SlogP: 4.13694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516346  Sterimol/B1: 2.59616  Sterimol/B2: 2.70967  Sterimol/B3: 5.55462
  Sterimol/B4: 6.34008  Sterimol/L: 19.2355 
 
 Surface and Volume Properties
  Accessible surface: 639.713  Positive charged surface: 403.677  Negative charged surface: 236.036  Volume: 345
  Hydrophobic surface: 513.531  Hydrophilic surface: 126.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Parent related molecule:


MMs01950864
IBS-ZINC05462151