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ENAMINE-ZINC03246055

 MMsINC code: MMs01327710
Type: Neutral
Formula: C13H14N3+
SMILES:   [nH+]1c2c(n(C)c1C(=C(C)C)C#N)cccc2
InChI:   InChI=1/C13H13N3/c1-9(2)10(8-14)13-15-11-6-4-5-7-12(11)16(13)3/h4-7H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.276 g/mol  logS: -3.02357  SlogP: 2.66858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107151  Sterimol/B1: 2.39534  Sterimol/B2: 2.88323  Sterimol/B3: 5.61514
  Sterimol/B4: 5.89821  Sterimol/L: 12.7904 
 
 Surface and Volume Properties
  Accessible surface: 441.728  Positive charged surface: 283.259  Negative charged surface: 158.469  Volume: 224
  Hydrophobic surface: 327.639  Hydrophilic surface: 114.089
 
 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


MMs01327711
ENAMINE-ZINC03246055