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CHEMBLOCK-ZINC01443160

 MMsINC code: MMs00527400
Type: Neutral
Formula: C24H13N5O
SMILES:   O(c1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H13N5O/c25-14-18-12-23(29-22-8-4-3-7-21(22)27-28-29)24(13-19(18)15-26)30-20-10-9-16-5-1-2-6-17(16)11-20/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.402 g/mol  logS: -7.23698  SlogP: 5.10937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930308  Sterimol/B1: 3.41977  Sterimol/B2: 4.00478  Sterimol/B3: 4.56774
  Sterimol/B4: 8.31435  Sterimol/L: 17.2567 
 
 Surface and Volume Properties
  Accessible surface: 655.436  Positive charged surface: 297.436  Negative charged surface: 347.152  Volume: 363.875
  Hydrophobic surface: 456.148  Hydrophilic surface: 199.288
 
 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.