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CHEMBLOCK-ZINC00049444

 MMsINC code: MMs00488418
Type: Neutral
Formula: C20H16N3+
SMILES:   [nH+]1c(c([nH]c1-c1cccnc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H15N3/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)23-20(22-18)17-12-7-13-21-14-17/h1-14H,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.369 g/mol  logS: -6.18259  SlogP: 4.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678373  Sterimol/B1: 2.7337  Sterimol/B2: 2.91322  Sterimol/B3: 3.95016
  Sterimol/B4: 9.44211  Sterimol/L: 14.5786 
 
 Surface and Volume Properties
  Accessible surface: 554.998  Positive charged surface: 355.345  Negative charged surface: 199.652  Volume: 303.875
  Hydrophobic surface: 493.608  Hydrophilic surface: 61.39
 
 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


MMs00488419
CHEMBLOCK-ZINC00049444