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IBS-ZINC03101623

 MMsINC code: MMs01870491
Type: Neutral
Formula: C13H9BrClN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cccnc2)c(O)c(Cl)c1
InChI:   InChI=1/C13H9BrClN3O2/c14-10-4-9(12(19)11(15)5-10)7-17-18-13(20)8-2-1-3-16-6-8/h1-7,19H,(H,18,20)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.591 g/mol  logS: -3.74274  SlogP: 2.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135358  Sterimol/B1: 2.14941  Sterimol/B2: 2.2177  Sterimol/B3: 4.39522
  Sterimol/B4: 5.09804  Sterimol/L: 17.0678 
 
 Surface and Volume Properties
  Accessible surface: 525.888  Positive charged surface: 248.819  Negative charged surface: 277.068  Volume: 269.125
  Hydrophobic surface: 414.382  Hydrophilic surface: 111.506
 
 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.