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NCID-ZINC01723930

 MMsINC code: MMs02348034
Type: Tautomer
Formula: C4H5N4+
SMILES:   [nH+]1c[nH]c(C#N)c1N
InChI:   InChI=1/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.04943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.112 g/mol  logS: -0.5007  SlogP: -0.717316  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59509e-08  Sterimol/B1: 2.09655  Sterimol/B2: 2.09749  Sterimol/B3: 3.00706
  Sterimol/B4: 5.57803  Sterimol/L: 8.14336 
 
 Surface and Volume Properties
  Accessible surface: 276.028  Positive charged surface: 210.942  Negative charged surface: 65.0867  Volume: 104
  Hydrophobic surface: 22.0976  Hydrophilic surface: 253.9304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02348033
NCID-ZINC01723930