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PUBCHEM-ZINC06251083

 MMsINC code: MMs03638567
Type: Neutral
Formula: C13H9BrClN3O2
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1cccnc1Cl
InChI:   InChI=1/C13H9BrClN3O2/c14-10-6-8(3-4-11(10)19)7-17-18-13(20)9-2-1-5-16-12(9)15/h1-7,19H,(H,18,20)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.591 g/mol  logS: -4.054  SlogP: 2.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00127974  Sterimol/B1: 2.09802  Sterimol/B2: 2.32141  Sterimol/B3: 2.85495
  Sterimol/B4: 6.31928  Sterimol/L: 17.0629 
 
 Surface and Volume Properties
  Accessible surface: 528.667  Positive charged surface: 240.103  Negative charged surface: 288.564  Volume: 268.75
  Hydrophobic surface: 397.362  Hydrophilic surface: 131.305
 
 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.