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CHEMBRIDGE-ZINC04989606

 MMsINC code: MMs00821897
Type: Neutral
Formula: C16H15BrN2O4
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(OCC)c(O)cc2)c(O)cc1
InChI:   InChI=1/C16H15BrN2O4/c1-2-23-15-7-10(3-5-14(15)21)9-18-19-16(22)12-8-11(17)4-6-13(12)20/h3-9,20-21H,2H2,1H3,(H,19,22)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.21 g/mol  logS: -4.28223  SlogP: 3.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513508  Sterimol/B1: 2.36324  Sterimol/B2: 2.38584  Sterimol/B3: 3.84626
  Sterimol/B4: 7.46435  Sterimol/L: 17.8344 
 
 Surface and Volume Properties
  Accessible surface: 609.291  Positive charged surface: 332.968  Negative charged surface: 276.324  Volume: 307.75
  Hydrophobic surface: 419.956  Hydrophilic surface: 189.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.