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CHEMBRIDGE-ZINC01691373

 MMsINC code: MMs00695005
Type: Tautomer
Formula: C8H10N4
SMILES:   N(/NC(N)=N)=C\c1ccccc1
InChI:   InChI=1/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -1.91822  SlogP: 0.50357  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.04256e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 3.4437
  Sterimol/B4: 4.38466  Sterimol/L: 13.1977 
 
 Surface and Volume Properties
  Accessible surface: 374.413  Positive charged surface: 231.618  Negative charged surface: 142.795  Volume: 165.25
  Hydrophobic surface: 204.454  Hydrophilic surface: 169.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00695003
CHEMBRIDGE-ZINC01691373