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PUBCHEM-ZINC05282272

 MMsINC code: MMs03231177
Type: Neutral
Formula: C16H13N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)C#C
InChI:   InChI=1/C16H13N3/c1-2-14(12-13-8-4-3-5-9-13)19-16-11-7-6-10-15(16)17-18-19/h1,3-11,14H,12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.301 g/mol  logS: -3.79869  SlogP: 2.94378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071209  Sterimol/B1: 2.09532  Sterimol/B2: 2.25121  Sterimol/B3: 4.93479
  Sterimol/B4: 6.87252  Sterimol/L: 14.8217 
 
 Surface and Volume Properties
  Accessible surface: 489.568  Positive charged surface: 229.171  Negative charged surface: 260.397  Volume: 254.875
  Hydrophobic surface: 429.714  Hydrophilic surface: 59.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.