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PUBCHEM-ZINC00448643

 MMsINC code: MMs02685566
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cc(NC(=O)\C(=C/c2cc(O)ccc2)\C#N)ccc1
InChI:   InChI=1/C16H11BrN2O2/c17-13-4-2-5-14(9-13)19-16(21)12(10-18)7-11-3-1-6-15(20)8-11/h1-9,20H,(H,19,21)/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100511  Sterimol/B1: 2.35186  Sterimol/B2: 4.19158  Sterimol/B3: 5.81958
  Sterimol/B4: 7.885  Sterimol/L: 14.1204 
 
 Surface and Volume Properties
  Accessible surface: 540.468  Positive charged surface: 248.535  Negative charged surface: 291.933  Volume: 282.75
  Hydrophobic surface: 399.091  Hydrophilic surface: 141.377
 
 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.