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PUBCHEM-ZINC06170598

 MMsINC code: MMs03578904
Type: Neutral
Formula: C14H11BrClN3O2
SMILES:   Brc1cc(ccc1OC)\C=N\NC(=O)c1cccnc1Cl
InChI:   InChI=1/C14H11BrClN3O2/c1-21-12-5-4-9(7-11(12)15)8-18-19-14(20)10-3-2-6-17-13(10)16/h2-8H,1H3,(H,19,20)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.618 g/mol  logS: -4.46633  SlogP: 3.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00226508  Sterimol/B1: 2.374  Sterimol/B2: 2.37609  Sterimol/B3: 3.56242
  Sterimol/B4: 5.65993  Sterimol/L: 18.6979 
 
 Surface and Volume Properties
  Accessible surface: 563.376  Positive charged surface: 288.119  Negative charged surface: 275.257  Volume: 287.5
  Hydrophobic surface: 471.608  Hydrophilic surface: 91.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.