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CHEMBRIDGE-ZINC01691373

 MMsINC code: MMs00695006
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)=40.7679 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: 0.0365747  Sterimol/B1: 2.47347  Sterimol/B2: 2.58154  Sterimol/B3: 2.76695
  Sterimol/B4: 5.6036  Sterimol/L: 11.5124 
 
 Surface and Volume Properties
  Accessible surface: 364.468  Positive charged surface: 230.183  Negative charged surface: 134.285  Volume: 161.25
  Hydrophobic surface: 197.014  Hydrophilic surface: 167.454
 
 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