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PUBCHEM-ZINC04822317

 MMsINC code: MMs03175150
Type: Neutral
Formula: C5H5N5
SMILES:   [nH]1ncc2ncnc(N)c12
InChI:   InChI=1/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.1333 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: 2.29603e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09797  Sterimol/B3: 3.6328
  Sterimol/B4: 4.93125  Sterimol/L: 9.32364 
 
 Surface and Volume Properties
  Accessible surface: 286.025  Positive charged surface: 208.478  Negative charged surface: 77.5472  Volume: 115.875
  Hydrophobic surface: 83.1178  Hydrophilic surface: 202.9072
 
 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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Ions/Tautomers related molecules: no related molecules available.