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ALFAAESAR-ZINC02170122

 MMsINC code: MMs00022860
Type: Tautomer
Formula: C6H5N5
SMILES:   [nH]1nnnc1-c1ccncc1
InChI:   InChI=1/C6H5N5/c1-3-7-4-2-5(1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.141 g/mol  logS: -0.76298  SlogP: 0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27583e-06  Sterimol/B1: 2.09707  Sterimol/B2: 2.10058  Sterimol/B3: 2.47798
  Sterimol/B4: 4.92938  Sterimol/L: 10.0894 
 
 Surface and Volume Properties
  Accessible surface: 299.188  Positive charged surface: 165.101  Negative charged surface: 100.737  Volume: 129.5
  Hydrophobic surface: 206.959  Hydrophilic surface: 92.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00022859
ALFAAESAR-ZINC02170122