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NCID-ZINC01864763

 MMsINC code: MMs02374791
Type: Neutral
Formula: C20H14N4
SMILES:   [nH]1cc(c2c1cccc2)-c1nc(ncc1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H14N4/c1-3-7-17-13(5-1)15(11-22-17)19-9-10-21-20(24-19)16-12-23-18-8-4-2-6-14(16)18/h1-12,22-23H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -5.94838  SlogP: 4.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17468e-06  Sterimol/B1: 2.10121  Sterimol/B2: 2.10627  Sterimol/B3: 2.48093
  Sterimol/B4: 8.17832  Sterimol/L: 16.776 
 
 Surface and Volume Properties
  Accessible surface: 547.673  Positive charged surface: 291.383  Negative charged surface: 244.062  Volume: 303
  Hydrophobic surface: 427.584  Hydrophilic surface: 120.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.