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PUBCHEM-ZINC06523925

 MMsINC code: MMs03781988
Type: Neutral
Formula: C5H5N5
SMILES:   [nH]1c2ncnc(N)c2nc1
InChI:   InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.13 g/mol  logS: -1.50408  SlogP: -0.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.76266e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.098  Sterimol/B3: 2.43286
  Sterimol/B4: 5.63671  Sterimol/L: 8.94778 
 
 Surface and Volume Properties
  Accessible surface: 287.346  Positive charged surface: 232.226  Negative charged surface: 55.1206  Volume: 116.875
  Hydrophobic surface: 97.7939  Hydrophilic surface: 189.5521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.