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ENAMINE-ZINC02619157

 MMsINC code: MMs01254233
Type: Tautomer
Formula: C11H10N3+
SMILES:   [nH+]1c2c(cccc2)c(C)c(C#N)c1N
InChI:   InChI=1/C11H9N3/c1-7-8-4-2-3-5-10(8)14-11(13)9(7)6-12/h2-5H,1H3,(H2,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.222 g/mol  logS: -2.80602  SlogP: 1.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119998  Sterimol/B1: 1.969  Sterimol/B2: 2.3787  Sterimol/B3: 2.38117
  Sterimol/B4: 6.90886  Sterimol/L: 11.6954 
 
 Surface and Volume Properties
  Accessible surface: 378.852  Positive charged surface: 223.071  Negative charged surface: 149.938  Volume: 187.5
  Hydrophobic surface: 224.494  Hydrophilic surface: 154.358
 
 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:


MMs01254232
ENAMINE-ZINC02619157