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IBS-ZINC05206989

 MMsINC code: MMs01930273
Type: Tautomer
Formula: C20H16N6
SMILES:   [nH]1c2c(nc1-c1c3nc4c(nc3n(CC=C)c1N)cccc4)cccc2
InChI:   InChI=1/C20H16N6/c1-2-11-26-18(21)16(19-23-13-8-4-5-9-14(13)24-19)17-20(26)25-15-10-6-3-7-12(15)22-17/h2-10H,1,11,21H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.39 g/mol  logS: -6.18014  SlogP: 4.1624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240045  Sterimol/B1: 2.097  Sterimol/B2: 2.45517  Sterimol/B3: 3.73842
  Sterimol/B4: 10.3464  Sterimol/L: 15.8444 
 
 Surface and Volume Properties
  Accessible surface: 593.568  Positive charged surface: 353.745  Negative charged surface: 239.823  Volume: 325.625
  Hydrophobic surface: 437.979  Hydrophilic surface: 155.589
 
 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:


MMs01930272
IBS-ZINC05206989