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CHEMDIV-ZINC00168202

 MMsINC code: MMs00835191
Type: Neutral
Formula: C15H16N3+
SMILES:   [nH+]1c2c(n(Cc3ccccc3C)c1N)cccc2
InChI:   InChI=1/C15H15N3/c1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.49188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.314 g/mol  logS: -4.23864  SlogP: 2.66072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186853  Sterimol/B1: 2.45215  Sterimol/B2: 3.47545  Sterimol/B3: 4.88505
  Sterimol/B4: 5.46209  Sterimol/L: 13.6185 
 
 Surface and Volume Properties
  Accessible surface: 463.622  Positive charged surface: 295.53  Negative charged surface: 168.092  Volume: 245.875
  Hydrophobic surface: 371.376  Hydrophilic surface: 92.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00835192
CHEMDIV-ZINC00168202