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NCID-ZINC01620961

 MMsINC code: MMs02268919
Type: Tautomer
Formula: C5H5N5
SMILES:   [nH]1c2c(nc1)c(nnc2)N
InChI:   InChI=1/C5H5N5/c6-5-4-3(1-9-10-5)7-2-8-4/h1-2H,(H2,6,10)(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.13 g/mol  logS: -0.5714  SlogP: -0.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.8642e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09843  Sterimol/B3: 2.23456
  Sterimol/B4: 5.70665  Sterimol/L: 9.02942 
 
 Surface and Volume Properties
  Accessible surface: 289.475  Positive charged surface: 211.041  Negative charged surface: 78.4343  Volume: 118.25
  Hydrophobic surface: 119.362  Hydrophilic surface: 170.113
 
 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:


MMs02268918
NCID-ZINC01620961