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ALFAAESAR-ZINC02511840

 MMsINC code: MMs00023314
Type: Neutral
Formula: C6H5N3
SMILES:   n1ccc(cc1N)C#N
InChI:   InChI=1/C6H5N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.127 g/mol  logS: -0.50981  SlogP: 0.535484  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28195e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 3.39665
  Sterimol/B4: 4.95989  Sterimol/L: 9.64288 
 
 Surface and Volume Properties
  Accessible surface: 289.586  Positive charged surface: 182.529  Negative charged surface: 107.057  Volume: 114.75
  Hydrophobic surface: 120.85  Hydrophilic surface: 168.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00023315
ALFAAESAR-ZINC02511840