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ALFAAESAR-ZINC04806399

 MMsINC code: MMs00025067
Type: Tautomer
Formula: C6H5N3
SMILES:   [nH]1c2c(nc1)cncc2
InChI:   InChI=1/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.127 g/mol  logS: -0.54644  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.33201e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.56438
  Sterimol/B4: 5.30833  Sterimol/L: 9.45438 
 
 Surface and Volume Properties
  Accessible surface: 278.193  Positive charged surface: 214.709  Negative charged surface: 63.4834  Volume: 114.25
  Hydrophobic surface: 207.561  Hydrophilic surface: 70.632
 
 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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Parent related molecule:


MMs00025066
ALFAAESAR-ZINC04806399