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NCID-ZINC01761936

 MMsINC code: MMs02367853
Type: Tautomer
Formula: C5H4N4
SMILES:   [nH]1c2nccnc2nc1
InChI:   InChI=1/C5H4N4/c1-2-7-5-4(6-1)8-3-9-5/h1-3H,(H,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.115 g/mol  logS: -1.76242  SlogP: 0.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.33062e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09914  Sterimol/B3: 2.42928
  Sterimol/B4: 4.02021  Sterimol/L: 9.42901 
 
 Surface and Volume Properties
  Accessible surface: 271.406  Positive charged surface: 218.337  Negative charged surface: 53.0693  Volume: 107.375
  Hydrophobic surface: 173.881  Hydrophilic surface: 97.525
 
 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:


MMs02367852
NCID-ZINC01761936