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PUBCHEM-ZINC06524542

 MMsINC code: MMs03782597
Type: Neutral
Formula: C5H5N5
SMILES:   [nH]1ncc-2ncnc-2c1N
InChI:   InChI=1/C5H5N5/c6-5-4-3(1-9-10-5)7-2-8-4/h1-2,10H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.13 g/mol  logS: -0.5714  SlogP: -0.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.14286e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09886  Sterimol/B3: 2.37296
  Sterimol/B4: 5.55421  Sterimol/L: 8.91905 
 
 Surface and Volume Properties
  Accessible surface: 287.481  Positive charged surface: 198.027  Negative charged surface: 89.4541  Volume: 117.5
  Hydrophobic surface: 109.474  Hydrophilic surface: 178.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.