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ENAMINE-ZINC03160936

 MMsINC code: MMs01291671
Type: Neutral
Formula: C13H14N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C(\CC)/C)/C#N)cccc2
InChI:   InChI=1/C13H13N3/c1-3-9(2)10(8-14)13-15-11-6-4-5-7-12(11)16-13/h4-7H,3H2,1-2H3,(H,15,16)/p+1/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.276 g/mol  logS: -3.64478  SlogP: 2.68908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614287  Sterimol/B1: 2.38438  Sterimol/B2: 4.28354  Sterimol/B3: 4.3394
  Sterimol/B4: 4.41877  Sterimol/L: 14.0513 
 
 Surface and Volume Properties
  Accessible surface: 444.107  Positive charged surface: 274.883  Negative charged surface: 169.224  Volume: 222.125
  Hydrophobic surface: 305.969  Hydrophilic surface: 138.138
 
 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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Ions/Tautomers related molecules


MMs01291672
ENAMINE-ZINC03160936