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IBS-ZINC04295604

 MMsINC code: MMs01883156
Type: Neutral
Formula: C19H16FN3O2
SMILES:   Fc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)N1CCCC1
InChI:   InChI=1/C19H16FN3O2/c20-14-9-7-13(8-10-14)17-21-18(25-22-17)15-5-1-2-6-16(15)19(24)23-11-3-4-12-23/h1-2,5-10H,3-4,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.354 g/mol  logS: -6.92507  SlogP: 3.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412374  Sterimol/B1: 2.50681  Sterimol/B2: 3.39787  Sterimol/B3: 3.81612
  Sterimol/B4: 9.06408  Sterimol/L: 16.5415 
 
 Surface and Volume Properties
  Accessible surface: 581.447  Positive charged surface: 343.557  Negative charged surface: 237.89  Volume: 310
  Hydrophobic surface: 511.151  Hydrophilic surface: 70.296
 
 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.