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ENAMINE-ZINC03160937

 MMsINC code: MMs01291673
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)=26.3003 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: 0.0607457  Sterimol/B1: 2.40967  Sterimol/B2: 3.23745  Sterimol/B3: 3.40089
  Sterimol/B4: 7.52077  Sterimol/L: 12.8931 
 
 Surface and Volume Properties
  Accessible surface: 445.025  Positive charged surface: 271.534  Negative charged surface: 173.492  Volume: 223.875
  Hydrophobic surface: 306.643  Hydrophilic surface: 138.382
 
 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


MMs01291674
ENAMINE-ZINC03160937