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CHEMBLOCK-ZINC01443152

 MMsINC code: MMs00527392
Type: Neutral
Formula: C24H14N6O
SMILES:   O(c1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N)c1c2nc(ccc2ccc1)C
InChI:   InChI=1/C24H14N6O/c1-15-9-10-16-5-4-8-22(24(16)27-15)31-23-12-18(14-26)17(13-25)11-21(23)30-20-7-3-2-6-19(20)28-29-30/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.417 g/mol  logS: -6.26103  SlogP: 4.81279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220117  Sterimol/B1: 1.9932  Sterimol/B2: 4.18388  Sterimol/B3: 8.03214
  Sterimol/B4: 8.94108  Sterimol/L: 16.1525 
 
 Surface and Volume Properties
  Accessible surface: 667.353  Positive charged surface: 326.137  Negative charged surface: 337.415  Volume: 376
  Hydrophobic surface: 467.217  Hydrophilic surface: 200.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.