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ENAMINE-ZINC04864135

 MMsINC code: MMs01558775
Type: Tautomer
Formula: C18H15N3
SMILES:   [nH]1c2c(nc1/C(=C/c1ccc(cc1C)C)/C#N)cccc2
InChI:   InChI=1/C18H15N3/c1-12-7-8-14(13(2)9-12)10-15(11-19)18-20-16-5-3-4-6-17(16)21-18/h3-10H,1-2H3,(H,20,21)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.339 g/mol  logS: -5.21848  SlogP: 4.24392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195027  Sterimol/B1: 2.41167  Sterimol/B2: 3.2241  Sterimol/B3: 4.21095
  Sterimol/B4: 5.23751  Sterimol/L: 17.025 
 
 Surface and Volume Properties
  Accessible surface: 536.891  Positive charged surface: 300.64  Negative charged surface: 236.251  Volume: 278.25
  Hydrophobic surface: 446.732  Hydrophilic surface: 90.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01558774
ENAMINE-ZINC04864135