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CHEMDIV-ZINC03907728

 MMsINC code: MMs00919783
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1ccc(cc1)-c1onc(c1)C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C16H11BrN2O3/c17-11-6-4-10(5-7-11)15-9-14(19-22-15)16(21)18-12-2-1-3-13(20)8-12/h1-9,20H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -5.27776  SlogP: 4.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750609  Sterimol/B1: 2.097  Sterimol/B2: 2.85507  Sterimol/B3: 3.13216
  Sterimol/B4: 5.37804  Sterimol/L: 19.2408 
 
 Surface and Volume Properties
  Accessible surface: 552.104  Positive charged surface: 243.859  Negative charged surface: 308.245  Volume: 286.75
  Hydrophobic surface: 423.85  Hydrophilic surface: 128.254
 
 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.