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CHEMBRIDGE-ZINC00319144

 MMsINC code: MMs00608372
Type: Neutral
Formula: C15H11N3
SMILES:   n1nn(c2c1cccc2)CC#Cc1ccccc1
InChI:   InChI=1/C15H11N3/c1-2-7-13(8-3-1)9-6-12-18-15-11-5-4-10-14(15)16-17-18/h1-5,7-8,10-11H,12H2

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Potential Energy
Epot(MMFF94)=46.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.274 g/mol  logS: -3.74681  SlogP: 2.74941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929221  Sterimol/B1: 3.10914  Sterimol/B2: 4.07762  Sterimol/B3: 4.09977
  Sterimol/B4: 5.72171  Sterimol/L: 14.3642 
 
 Surface and Volume Properties
  Accessible surface: 490.593  Positive charged surface: 240.533  Negative charged surface: 250.06  Volume: 237.125
  Hydrophobic surface: 403.711  Hydrophilic surface: 86.882
 
 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.