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IBS-ZINC00219278

 MMsINC code: MMs01732804
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1cc(C)c(O)c(c1)\C=N\NC(=O)c1ncccc1
InChI:   InChI=1/C14H12BrN3O2/c1-9-6-11(15)7-10(13(9)19)8-17-18-14(20)12-4-2-3-5-16-12/h2-8,19H,1H3,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.173 g/mol  logS: -3.32184  SlogP: 2.62202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00391084  Sterimol/B1: 2.0769  Sterimol/B2: 2.11258  Sterimol/B3: 2.50564
  Sterimol/B4: 7.36681  Sterimol/L: 16.9022 
 
 Surface and Volume Properties
  Accessible surface: 535.247  Positive charged surface: 290.622  Negative charged surface: 244.625  Volume: 270.25
  Hydrophobic surface: 419.431  Hydrophilic surface: 115.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.