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PUBCHEM-ZINC06474883

 MMsINC code: MMs03754788
Type: Neutral
Formula: C16H13N3
SMILES:   n1nn(c2c1cccc2)C#CCCc1ccccc1
InChI:   InChI=1/C16H13N3/c1-2-8-14(9-3-1)10-6-7-13-19-16-12-5-4-11-15(16)17-18-19/h1-5,8-9,11-12H,6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.301 g/mol  logS: -4.05961  SlogP: 2.87308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414631  Sterimol/B1: 3.6171  Sterimol/B2: 3.61951  Sterimol/B3: 3.68043
  Sterimol/B4: 4.76785  Sterimol/L: 17.5112 
 
 Surface and Volume Properties
  Accessible surface: 516.067  Positive charged surface: 253.332  Negative charged surface: 262.735  Volume: 252
  Hydrophobic surface: 438.378  Hydrophilic surface: 77.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.