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ENAMINE-ZINC00230246

 MMsINC code: MMs01227185
Type: Neutral
Formula: C13H12N3+
SMILES:   [nH+]1c2c(n(C)c1-c1cccnc1)cccc2
InChI:   InChI=1/C13H11N3/c1-16-12-7-3-2-6-11(12)15-13(16)10-5-4-8-14-9-10/h2-9H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.26 g/mol  logS: -3.10172  SlogP: 2.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537025  Sterimol/B1: 2.01498  Sterimol/B2: 2.51423  Sterimol/B3: 3.66028
  Sterimol/B4: 6.56609  Sterimol/L: 13.6928 
 
 Surface and Volume Properties
  Accessible surface: 423.341  Positive charged surface: 298.96  Negative charged surface: 124.381  Volume: 213.625
  Hydrophobic surface: 346.323  Hydrophilic surface: 77.018
 
 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


MMs01227186
ENAMINE-ZINC00230246