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NCID-ZINC01595897

 MMsINC code: MMs02250091
Type: Tautomer
Formula: C6H6N4
SMILES:   [nH]1c2ncncc2nc1C
InChI:   InChI=1/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.142 g/mol  logS: -1.46423  SlogP: 0.66132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178206  Sterimol/B1: 2.09736  Sterimol/B2: 2.51271  Sterimol/B3: 3.41177
  Sterimol/B4: 3.78652  Sterimol/L: 10.2397 
 
 Surface and Volume Properties
  Accessible surface: 303.006  Positive charged surface: 227.697  Negative charged surface: 75.3083  Volume: 123.5
  Hydrophobic surface: 186.956  Hydrophilic surface: 116.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02250090
NCID-ZINC01595897