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ENAMINE-ZINC05071756

 MMsINC code: MMs01583033
Type: Neutral
Formula: C19H13N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1cc3c(nccc3)cc1)/C#N)cccc2
InChI:   InChI=1/C19H12N4/c20-12-15(19-22-17-5-1-2-6-18(17)23-19)11-13-7-8-16-14(10-13)4-3-9-21-16/h1-11H,(H,22,23)/p+1/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.341 g/mol  logS: -4.83479  SlogP: 3.59438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481912  Sterimol/B1: 2.68401  Sterimol/B2: 3.82381  Sterimol/B3: 3.96013
  Sterimol/B4: 4.72256  Sterimol/L: 18.2802 
 
 Surface and Volume Properties
  Accessible surface: 550.785  Positive charged surface: 323.035  Negative charged surface: 222.801  Volume: 291
  Hydrophobic surface: 406.992  Hydrophilic surface: 143.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01583034
ENAMINE-ZINC05071756