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PUBCHEM-ZINC05283262

 MMsINC code: MMs03231643
Type: Neutral
Formula: C17H15N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)C#CC
InChI:   InChI=1/C17H15N3/c1-2-8-15(13-14-9-4-3-5-10-14)20-17-12-7-6-11-16(17)18-19-20/h3-7,9-12,15H,13H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.12909  SlogP: 3.33388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100258  Sterimol/B1: 2.15581  Sterimol/B2: 2.5214  Sterimol/B3: 4.64804
  Sterimol/B4: 8.65738  Sterimol/L: 14.7837 
 
 Surface and Volume Properties
  Accessible surface: 521.611  Positive charged surface: 269.578  Negative charged surface: 252.033  Volume: 271
  Hydrophobic surface: 442.965  Hydrophilic surface: 78.646
 
 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.