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CHEMBRIDGE-ZINC00127684

 MMsINC code: MMs00589988
Type: Neutral
Formula: C16H12N3+
SMILES:   [nH+]1c2c([nH]c1-c1c3c(ncc1)cccc3)cccc2
InChI:   InChI=1/C16H11N3/c1-2-6-13-11(5-1)12(9-10-17-13)16-18-14-7-3-4-8-15(14)19-16/h1-10H,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.293 g/mol  logS: -5.05439  SlogP: 3.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622031  Sterimol/B1: 2.52627  Sterimol/B2: 2.7497  Sterimol/B3: 3.88562
  Sterimol/B4: 7.35152  Sterimol/L: 14.2329 
 
 Surface and Volume Properties
  Accessible surface: 466.34  Positive charged surface: 291.857  Negative charged surface: 169.636  Volume: 243
  Hydrophobic surface: 388.532  Hydrophilic surface: 77.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00589989
CHEMBRIDGE-ZINC00127684