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IBS-ZINC05573571

 MMsINC code: MMs01956510
Type: Neutral
Formula: C21H15F2N3O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(F)cc1
InChI:   InChI=1/C21H15F2N3O2/c22-15-6-4-12(5-7-15)14-9-18-17(19(27)10-14)11-24-21(25-18)26-20(28)13-2-1-3-16(23)8-13/h1-8,11,14H,9-10H2,(H,24,25,26,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.366 g/mol  logS: -5.67698  SlogP: 3.91977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029174  Sterimol/B1: 3.73505  Sterimol/B2: 3.7556  Sterimol/B3: 4.9472
  Sterimol/B4: 5.59215  Sterimol/L: 19.4644 
 
 Surface and Volume Properties
  Accessible surface: 605.971  Positive charged surface: 327.449  Negative charged surface: 278.521  Volume: 331.875
  Hydrophobic surface: 500.193  Hydrophilic surface: 105.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.