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PUBCHEM-ZINC01433329

 MMsINC code: MMs02805216
Type: Neutral
Formula: C6H5N3
SMILES:   n1cccc(N)c1C#N
InChI:   InChI=1/C6H5N3/c7-4-6-5(8)2-1-3-9-6/h1-3H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.127 g/mol  logS: -0.35147  SlogP: 0.535484  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.46787e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09796  Sterimol/B3: 3.33568
  Sterimol/B4: 4.44834  Sterimol/L: 9.0714 
 
 Surface and Volume Properties
  Accessible surface: 286.501  Positive charged surface: 177.454  Negative charged surface: 109.047  Volume: 115.25
  Hydrophobic surface: 136.368  Hydrophilic surface: 150.133
 
 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: no related molecules available.