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CHEMBRIDGE-ZINC02878931

MMsINC code: MMs00732777

Type: Neutral
Formula: C17H12BrFN2O3
SMILES:   Brc1cc(F)c(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C17H12BrFN2O3/c18-10-5-6-14(13(19)9-10)20-15(22)7-8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-6,9H,7-8H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.196 g/mol  logS: -5.19845  SlogP: 3.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366652  Sterimol/B1: 2.26415  Sterimol/B2: 3.69622  Sterimol/B3: 4.11581
  Sterimol/B4: 4.1966  Sterimol/L: 19.5686 
 
 Surface and Volume Properties
  Accessible surface: 581.492  Positive charged surface: 260.601  Negative charged surface: 320.892  Volume: 305.625
  Hydrophobic surface: 465.416  Hydrophilic surface: 116.076
 
 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.