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ENAMINE-ZINC05128250

MMsINC code: MMs01591094

Type: Neutral
Formula: C14H10BrNO
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1cccnc1
InChI:   InChI=1/C14H10BrNO/c15-13-6-3-11(4-7-13)5-8-14(17)12-2-1-9-16-10-12/h1-10H/b8-5+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.144 g/mol  logS: -3.79576  SlogP: 3.7402  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.03287e-07  Sterimol/B1: 2.16569  Sterimol/B2: 2.16631  Sterimol/B3: 3.92914
  Sterimol/B4: 4.22826  Sterimol/L: 16.1491 
 
 Surface and Volume Properties
  Accessible surface: 476.223  Positive charged surface: 215.995  Negative charged surface: 260.228  Volume: 242.375
  Hydrophobic surface: 425.925  Hydrophilic surface: 50.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.