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CHEMBLOCK-ZINC00126529

 MMsINC code: MMs00500473
Type: Neutral
Formula: C8H4N6
SMILES:   n12ncc(c1N=CC(C#N)=C2N)C#N
InChI:   InChI=1/C8H4N6/c9-1-5-3-12-8-6(2-10)4-13-14(8)7(5)11/h3-4H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.162 g/mol  logS: -1.38845  SlogP: 0.121568  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89524e-07  Sterimol/B1: 2.09658  Sterimol/B2: 2.09771  Sterimol/B3: 2.46865
  Sterimol/B4: 5.72139  Sterimol/L: 12.5537 
 
 Surface and Volume Properties
  Accessible surface: 361.071  Positive charged surface: 213.859  Negative charged surface: 147.213  Volume: 161.75
  Hydrophobic surface: 104.17  Hydrophilic surface: 256.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.