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PUBCHEM-ZINC06909548

 MMsINC code: MMs03899893
Type: Neutral
Formula: C16H10BrFN2O
SMILES:   Brc1cc(F)c(cc1)\C=C\c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C16H10BrFN2O/c17-11-7-5-10(13(18)9-11)6-8-15-19-14-4-2-1-3-12(14)16(21)20-15/h1-9H,(H,19,20,21)/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.171 g/mol  logS: -5.5482  SlogP: 4.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00121555  Sterimol/B1: 2.14465  Sterimol/B2: 2.25184  Sterimol/B3: 4.17679
  Sterimol/B4: 4.8128  Sterimol/L: 17.9253 
 
 Surface and Volume Properties
  Accessible surface: 533.911  Positive charged surface: 219.676  Negative charged surface: 308.699  Volume: 276.125
  Hydrophobic surface: 440.832  Hydrophilic surface: 93.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.