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CHEMBLOCK-ZINC04577511

 MMsINC code: MMs00558687
Type: Neutral
Formula: C18H8N6O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(cc1-n1nnc2c1cc1c(c2)cccc1)C#N
InChI:   InChI=1/C18H8N6O2/c19-9-13-7-17(18(24(25)26)8-14(13)10-20)23-16-6-12-4-2-1-3-11(12)5-15(16)21-22-23/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.302 g/mol  logS: -6.2445  SlogP: 3.22527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114346  Sterimol/B1: 3.66628  Sterimol/B2: 4.09968  Sterimol/B3: 4.79747
  Sterimol/B4: 5.60117  Sterimol/L: 16.1997 
 
 Surface and Volume Properties
  Accessible surface: 545.849  Positive charged surface: 211.339  Negative charged surface: 322.999  Volume: 294.625
  Hydrophobic surface: 286.407  Hydrophilic surface: 259.442
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.