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IFLAB-ZINC00615633

 MMsINC code: MMs01979354
Type: Tautomer
Formula: C17H16N2
SMILES:   n1c2c(n(CC=C)c1-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C17H16N2/c1-3-12-19-16-7-5-4-6-15(16)18-17(19)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.329 g/mol  logS: -5.3544  SlogP: 4.46412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302598  Sterimol/B1: 2.83751  Sterimol/B2: 2.94196  Sterimol/B3: 4.68791
  Sterimol/B4: 5.95645  Sterimol/L: 14.7062 
 
 Surface and Volume Properties
  Accessible surface: 490.467  Positive charged surface: 281.632  Negative charged surface: 208.835  Volume: 263.25
  Hydrophobic surface: 421.799  Hydrophilic surface: 68.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01979353
IFLAB-ZINC00615633