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CHEMBRIDGE-ZINC00996509

 MMsINC code: MMs00651100
Type: Neutral
Formula: C15H14BrFN2O2
SMILES:   Brc1oc(cc1)C(=O)N1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C15H14BrFN2O2/c16-14-6-5-13(21-14)15(20)19-9-7-18(8-10-19)12-3-1-11(17)2-4-12/h1-6H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.191 g/mol  logS: -4.74381  SlogP: 3.1436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547047  Sterimol/B1: 3.0676  Sterimol/B2: 3.43722  Sterimol/B3: 4.27095
  Sterimol/B4: 5.77698  Sterimol/L: 15.8204 
 
 Surface and Volume Properties
  Accessible surface: 533.056  Positive charged surface: 266.757  Negative charged surface: 266.299  Volume: 282
  Hydrophobic surface: 484.144  Hydrophilic surface: 48.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.