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AURORAFEINCHEMIE-ZINC03162000

 MMsINC code: MMs00455662
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)C2CC2c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H15BrN2O2/c18-13-6-7-16(21)12(8-13)10-19-20-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,21H,9H2,(H,20,22)/b19-10+/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=92.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -4.30971  SlogP: 3.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392815  Sterimol/B1: 2.23642  Sterimol/B2: 3.97623  Sterimol/B3: 4.00222
  Sterimol/B4: 5.29079  Sterimol/L: 19.4165 
 
 Surface and Volume Properties
  Accessible surface: 595.106  Positive charged surface: 296.716  Negative charged surface: 298.39  Volume: 305.75
  Hydrophobic surface: 465.378  Hydrophilic surface: 129.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.