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ASINEX-ZINC00244939

 MMsINC code: MMs00098265
Type: Tautomer
Formula: C20H16N6
SMILES:   [nH]1c2c(nc1-c1ccccc1-c1[nH]c3c(n1)cc(N)cc3)cc(N)cc2
InChI:   InChI=1/C20H16N6/c21-11-5-7-15-17(9-11)25-19(23-15)13-3-1-2-4-14(13)20-24-16-8-6-12(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.39 g/mol  logS: -7.03736  SlogP: 3.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264584  Sterimol/B1: 2.69603  Sterimol/B2: 2.97457  Sterimol/B3: 6.40019
  Sterimol/B4: 6.84571  Sterimol/L: 14.0362 
 
 Surface and Volume Properties
  Accessible surface: 562.675  Positive charged surface: 351.533  Negative charged surface: 211.143  Volume: 321
  Hydrophobic surface: 388.943  Hydrophilic surface: 173.732
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00098264
ASINEX-ZINC00244939