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IBS-ZINC00518372

 MMsINC code: MMs01744021
Type: Tautomer
Formula: C11H10N3+
SMILES:   [nH+]1c2c(ccc1N)ccc1c2[nH]cc1
InChI:   InChI=1/C11H9N3/c12-9-4-3-7-1-2-8-5-6-13-10(8)11(7)14-9/h1-6,13H,(H2,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.222 g/mol  logS: -2.27107  SlogP: 1.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.69858e-08  Sterimol/B1: 2.09746  Sterimol/B2: 2.09749  Sterimol/B3: 2.5569
  Sterimol/B4: 6.28116  Sterimol/L: 11.6294 
 
 Surface and Volume Properties
  Accessible surface: 373.332  Positive charged surface: 224.862  Negative charged surface: 138.032  Volume: 178.75
  Hydrophobic surface: 232.166  Hydrophilic surface: 141.166
 
 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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Parent related molecule:


MMs01744020
IBS-ZINC00518372