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CHEMBLOCK-ZINC04170938

 MMsINC code: MMs00544575
Type: Tautomer
Formula: C19H13N5
SMILES:   [nH]1c2c(nc1/C(=C/c1cn(nc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C19H13N5/c20-11-15(19-22-17-8-4-5-9-18(17)23-19)10-14-12-21-24(13-14)16-6-2-1-3-7-16/h1-10,12-13H,(H,22,23)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.348 g/mol  logS: -4.42455  SlogP: 3.81278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000444825  Sterimol/B1: 2.16072  Sterimol/B2: 2.3272  Sterimol/B3: 3.23925
  Sterimol/B4: 6.32967  Sterimol/L: 18.6281 
 
 Surface and Volume Properties
  Accessible surface: 565.337  Positive charged surface: 296.249  Negative charged surface: 269.088  Volume: 301
  Hydrophobic surface: 457.222  Hydrophilic surface: 108.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00544574
CHEMBLOCK-ZINC04170938