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PUBCHEM-ZINC05928312

 MMsINC code: MMs03447886
Type: Neutral
Formula: C15H11N3
SMILES:   n1nn(c2c1cccc2)C#Cc1ccc(cc1)C
InChI:   InChI=1/C15H11N3/c1-12-6-8-13(9-7-12)10-11-18-15-5-3-2-4-14(15)16-17-18/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.274 g/mol  logS: -4.27669  SlogP: 2.59703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00302051  Sterimol/B1: 2.10353  Sterimol/B2: 2.51227  Sterimol/B3: 3.74368
  Sterimol/B4: 4.95495  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 484.569  Positive charged surface: 218.503  Negative charged surface: 266.065  Volume: 235.875
  Hydrophobic surface: 421.002  Hydrophilic surface: 63.567
 
 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.