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MAYBRIDGE-ZINC01036825

 MMsINC code: MMs02151919
Type: Neutral
Formula: C20H12N8
SMILES:   n12nc3nnc(c(c3c1N=NC(C#N)=C2N)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H12N8/c21-11-14-18(22)28-20(26-23-14)16-15(12-7-3-1-4-8-12)17(24-25-19(16)27-28)13-9-5-2-6-10-13/h1-10H,22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.372 g/mol  logS: -7.173  SlogP: 3.86598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495882  Sterimol/B1: 2.50818  Sterimol/B2: 3.35013  Sterimol/B3: 3.60867
  Sterimol/B4: 8.54269  Sterimol/L: 17.0673 
 
 Surface and Volume Properties
  Accessible surface: 569.728  Positive charged surface: 288.464  Negative charged surface: 273.266  Volume: 326.125
  Hydrophobic surface: 357.006  Hydrophilic surface: 212.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.