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IBS-ZINC02308169

 MMsINC code: MMs01828840
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1ccc(cc1)C(NOC(=O)COc1cc(ccc1)C)=N
InChI:   InChI=1/C16H15BrN2O3/c1-11-3-2-4-14(9-11)21-10-15(20)22-19-16(18)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -5.66089  SlogP: 3.20969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00326857  Sterimol/B1: 2.37847  Sterimol/B2: 2.51237  Sterimol/B3: 2.70219
  Sterimol/B4: 5.86142  Sterimol/L: 20.4017 
 
 Surface and Volume Properties
  Accessible surface: 601.329  Positive charged surface: 291.802  Negative charged surface: 309.527  Volume: 300.875
  Hydrophobic surface: 486.198  Hydrophilic surface: 115.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.