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CHEMBRIDGE-ZINC00348050

 MMsINC code: MMs00608889
Type: Neutral
Formula: C16H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=N/c1ccc(cc1)C)/C)cccc2
InChI:   InChI=1/C16H15N3/c1-11-7-9-13(10-8-11)17-12(2)16-18-14-5-3-4-6-15(14)19-16/h3-10H,1-2H3,(H,18,19)/p+1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.325 g/mol  logS: -4.31683  SlogP: 3.43112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437819  Sterimol/B1: 3.57638  Sterimol/B2: 3.59474  Sterimol/B3: 4.06713
  Sterimol/B4: 4.08554  Sterimol/L: 16.8942 
 
 Surface and Volume Properties
  Accessible surface: 511.338  Positive charged surface: 327.878  Negative charged surface: 183.46  Volume: 261.125
  Hydrophobic surface: 434.451  Hydrophilic surface: 76.887
 
 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


MMs00608890
CHEMBRIDGE-ZINC00348050