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AURORAFEINCHEMIE-ZINC00111222

 MMsINC code: MMs00445868
Type: Tautomer
Formula: C10H8N3+
SMILES:   [nH+]1c2c(cc(C#N)c1N)cccc2
InChI:   InChI=1/C10H7N3/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,(H2,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.195 g/mol  logS: -2.3321  SlogP: 1.10778  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29403e-08  Sterimol/B1: 2.09721  Sterimol/B2: 2.09767  Sterimol/B3: 3.52451
  Sterimol/B4: 4.59264  Sterimol/L: 11.4535 
 
 Surface and Volume Properties
  Accessible surface: 356.911  Positive charged surface: 204.322  Negative charged surface: 147.053  Volume: 169.25
  Hydrophobic surface: 193.046  Hydrophilic surface: 163.865
 
 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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Parent related molecule:


MMs00445867
AURORAFEINCHEMIE-ZINC00111222