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ENAMINE-ZINC04864040

 MMsINC code: MMs01558656
Type: Neutral
Formula: C16H10BrN3O
SMILES:   Brc1cc(O)c(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H10BrN3O/c17-12-6-5-10(15(21)8-12)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.18 g/mol  logS: -4.99908  SlogP: 4.09518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142113  Sterimol/B1: 2.72621  Sterimol/B2: 2.73258  Sterimol/B3: 4.54667
  Sterimol/B4: 4.6759  Sterimol/L: 17.5596 
 
 Surface and Volume Properties
  Accessible surface: 534.728  Positive charged surface: 239.388  Negative charged surface: 295.34  Volume: 277.75
  Hydrophobic surface: 399.058  Hydrophilic surface: 135.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.