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ENAMINE-ZINC06566377

 MMsINC code: MMs01675414
Type: Neutral
Formula: C20H13ClFN3O
SMILES:   Clc1ncc(cc1)C(=O)\N=C\1/N(Cc2c/1cccc2)c1ccc(F)cc1
InChI:   InChI=1/C20H13ClFN3O/c21-18-10-5-13(11-23-18)20(26)24-19-17-4-2-1-3-14(17)12-25(19)16-8-6-15(22)7-9-16/h1-11H,12H2/b24-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.795 g/mol  logS: -5.70365  SlogP: 4.7477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737911  Sterimol/B1: 3.05767  Sterimol/B2: 3.68989  Sterimol/B3: 4.9683
  Sterimol/B4: 6.3626  Sterimol/L: 15.5042 
 
 Surface and Volume Properties
  Accessible surface: 561.411  Positive charged surface: 281.549  Negative charged surface: 279.862  Volume: 322
  Hydrophobic surface: 503.616  Hydrophilic surface: 57.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.