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ASINEX-ZINC00349171

 MMsINC code: MMs00122239
Type: Tautomer
Formula: C20H14N4
SMILES:   [nH]1c2c(nc1-c1ccccc1-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C20H14N4/c1-2-8-14(20-23-17-11-5-6-12-18(17)24-20)13(7-1)19-21-15-9-3-4-10-16(15)22-19/h1-12H,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -7.5956  SlogP: 4.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258039  Sterimol/B1: 2.76116  Sterimol/B2: 2.87278  Sterimol/B3: 2.99392
  Sterimol/B4: 10.7294  Sterimol/L: 13.4908 
 
 Surface and Volume Properties
  Accessible surface: 533.273  Positive charged surface: 302.801  Negative charged surface: 230.472  Volume: 298.5
  Hydrophobic surface: 479.544  Hydrophilic surface: 53.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Parent related molecule:


MMs00122238
ASINEX-ZINC00349171