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ENAMINE-ZINC00125779

 MMsINC code: MMs01224653
Type: Tautomer
Formula: C11H9N6+
SMILES:   [nH+]1c2c([nH]c1-n1ncc(C#N)c1N)cccc2
InChI:   InChI=1/C11H8N6/c12-5-7-6-14-17(10(7)13)11-15-8-3-1-2-4-9(8)16-11/h1-4,6H,13H2,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.235 g/mol  logS: -2.91891  SlogP: 0.621584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791469  Sterimol/B1: 2.36465  Sterimol/B2: 2.37317  Sterimol/B3: 3.4677
  Sterimol/B4: 4.52803  Sterimol/L: 14.862 
 
 Surface and Volume Properties
  Accessible surface: 430.471  Positive charged surface: 268.321  Negative charged surface: 162.15  Volume: 209.125
  Hydrophobic surface: 226.989  Hydrophilic surface: 203.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01224652
ENAMINE-ZINC00125779