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ASINEX-ZINC00711692

 MMsINC code: MMs00151796
Type: Tautomer
Formula: C22H17N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C(C#N)=C2N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H17N5/c1-13(2)14-7-9-15(10-8-14)20-16(11-23)21(25)27-19-6-4-3-5-18(19)26-22(27)17(20)12-24/h3-10,13H,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.413 g/mol  logS: -6.53309  SlogP: 4.25857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317969  Sterimol/B1: 2.4004  Sterimol/B2: 4.50528  Sterimol/B3: 4.72297
  Sterimol/B4: 6.05704  Sterimol/L: 18.0881 
 
 Surface and Volume Properties
  Accessible surface: 602.536  Positive charged surface: 338.623  Negative charged surface: 263.913  Volume: 344.25
  Hydrophobic surface: 384.73  Hydrophilic surface: 217.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00151795
ASINEX-ZINC00711692