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CHEMBRIDGE-ZINC04868519

 MMsINC code: MMs00806485
Type: Neutral
Formula: C17H13BrN2O3
SMILES:   Brc1cc(C)c(NC(=O)c2cc3c(cc2)C(=O)N(C)C3=O)cc1
InChI:   InChI=1/C17H13BrN2O3/c1-9-7-11(18)4-6-14(9)19-15(21)10-3-5-12-13(8-10)17(23)20(2)16(12)22/h3-8H,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.206 g/mol  logS: -5.15558  SlogP: 3.23562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122886  Sterimol/B1: 2.07423  Sterimol/B2: 2.16892  Sterimol/B3: 3.01938
  Sterimol/B4: 6.63949  Sterimol/L: 18.3666 
 
 Surface and Volume Properties
  Accessible surface: 562.76  Positive charged surface: 281.443  Negative charged surface: 281.317  Volume: 301
  Hydrophobic surface: 447.068  Hydrophilic surface: 115.692
 
 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.