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CHEMBRIDGE-ZINC01187569

 MMsINC code: MMs00683873
Type: Tautomer
Formula: C20H15F2N3O2
SMILES:   Fc1ccccc1C(\C(=C(/O)\Nc1ccc(F)cc1)\C(=O)C)C(C#N)C#N
InChI:   InChI=1/C20H15F2N3O2/c1-12(26)18(20(27)25-15-8-6-14(21)7-9-15)19(13(10-23)11-24)16-4-2-3-5-17(16)22/h2-9,13,19,25,27H,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.355 g/mol  logS: -4.57061  SlogP: 4.18247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.334919  Sterimol/B1: 3.09575  Sterimol/B2: 4.53879  Sterimol/B3: 6.97141
  Sterimol/B4: 7.08574  Sterimol/L: 12.8489 
 
 Surface and Volume Properties
  Accessible surface: 540.628  Positive charged surface: 239.14  Negative charged surface: 301.487  Volume: 323.875
  Hydrophobic surface: 353.591  Hydrophilic surface: 187.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00683869
CHEMBRIDGE-ZINC01187569