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ENAMINE-ZINC03240163

 MMsINC code: MMs01324291
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2cc(ccc2)CC)cc1
InChI:   InChI=1/C16H13BrN2O/c1-2-10-4-3-5-12(8-10)18-15-13-9-11(17)6-7-14(13)19-16(15)20/h3-9H,2H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -6.03888  SlogP: 4.08437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960998  Sterimol/B1: 3.01291  Sterimol/B2: 4.56034  Sterimol/B3: 4.87231
  Sterimol/B4: 6.5703  Sterimol/L: 14.1319 
 
 Surface and Volume Properties
  Accessible surface: 501.659  Positive charged surface: 257.473  Negative charged surface: 244.186  Volume: 276.25
  Hydrophobic surface: 379.354  Hydrophilic surface: 122.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.