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ENAMINE-ZINC00943952

 MMsINC code: MMs01236270
Type: Tautomer
Formula: C23H16N8
SMILES:   n1c2c(n(C)c1-c1c3nc(C#N)c(nc3n(Cc3ccccc3)c1N)C#N)cccc2
InChI:   InChI=1/C23H16N8/c1-30-18-10-6-5-9-15(18)28-22(30)19-20-23(29-17(12-25)16(11-24)27-20)31(21(19)26)13-14-7-3-2-4-8-14/h2-10H,13,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.437 g/mol  logS: -6.53804  SlogP: 3.98447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836858  Sterimol/B1: 2.91557  Sterimol/B2: 4.71717  Sterimol/B3: 5.84627
  Sterimol/B4: 7.41018  Sterimol/L: 16.4481 
 
 Surface and Volume Properties
  Accessible surface: 660.883  Positive charged surface: 368.191  Negative charged surface: 292.692  Volume: 380.125
  Hydrophobic surface: 427.717  Hydrophilic surface: 233.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01236269
ENAMINE-ZINC00943952