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IBS-ZINC04777162

 MMsINC code: MMs01892737
Type: Neutral
Formula: C21H16FN3O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C21H16FN3O2/c22-16-8-4-7-14(9-16)20(27)25-21-23-12-17-18(24-21)10-15(11-19(17)26)13-5-2-1-3-6-13/h1-9,12,15H,10-11H2,(H,23,24,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.376 g/mol  logS: -5.382  SlogP: 3.78067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292551  Sterimol/B1: 3.16455  Sterimol/B2: 3.57351  Sterimol/B3: 3.91386
  Sterimol/B4: 7.35858  Sterimol/L: 19.2253 
 
 Surface and Volume Properties
  Accessible surface: 609.913  Positive charged surface: 343.89  Negative charged surface: 266.023  Volume: 329.5
  Hydrophobic surface: 496.956  Hydrophilic surface: 112.957
 
 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.