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CHEMBRIDGE-ZINC00442109

 MMsINC code: MMs00616344
Type: Neutral
Formula: C16H14N3+
SMILES:   [nH+]1c2c([nH]c1-c1c3c(n(c1)C)cccc3)cccc2
InChI:   InChI=1/C16H13N3/c1-19-10-12(11-6-2-5-9-15(11)19)16-17-13-7-3-4-8-14(13)18-16/h2-10H,1H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.309 g/mol  logS: -4.64976  SlogP: 3.4999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237682  Sterimol/B1: 2.37785  Sterimol/B2: 2.47064  Sterimol/B3: 3.04609
  Sterimol/B4: 7.63939  Sterimol/L: 14.2685 
 
 Surface and Volume Properties
  Accessible surface: 478.796  Positive charged surface: 300.951  Negative charged surface: 172.484  Volume: 250.625
  Hydrophobic surface: 405.762  Hydrophilic surface: 73.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00616345
CHEMBRIDGE-ZINC00442109