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CHEMBLOCK-ZINC04593150

 MMsINC code: MMs00559741
Type: Neutral
Formula: C26H15N5O
SMILES:   O(c1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H15N5O/c27-16-20-14-25(31-24-9-5-4-8-23(24)29-30-31)26(15-21(20)17-28)32-22-12-10-19(11-13-22)18-6-2-1-3-7-18/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.44 g/mol  logS: -7.78548  SlogP: 5.62317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595671  Sterimol/B1: 3.45069  Sterimol/B2: 4.0547  Sterimol/B3: 4.58569
  Sterimol/B4: 7.8375  Sterimol/L: 19.4988 
 
 Surface and Volume Properties
  Accessible surface: 693.493  Positive charged surface: 309.681  Negative charged surface: 372.24  Volume: 394.25
  Hydrophobic surface: 496.309  Hydrophilic surface: 197.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.