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IBS-ZINC04350592

 MMsINC code: MMs01885474
Type: Tautomer
Formula: C12H9N4+
SMILES:   [nH+]1cc2c([nH]c3c2cccc3)c(C#N)c1N
InChI:   InChI=1/C12H8N4/c13-5-8-11-9(6-15-12(8)14)7-3-1-2-4-10(7)16-11/h1-4,6,16H,(H2,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.232 g/mol  logS: -2.622  SlogP: 1.58908  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22801e-08  Sterimol/B1: 2.09731  Sterimol/B2: 2.09755  Sterimol/B3: 3.36401
  Sterimol/B4: 6.10111  Sterimol/L: 12.6218 
 
 Surface and Volume Properties
  Accessible surface: 402.818  Positive charged surface: 242.803  Negative charged surface: 149.201  Volume: 196.5
  Hydrophobic surface: 207.619  Hydrophilic surface: 195.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01885473
IBS-ZINC04350592