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ENAMINE-ZINC06585446

 MMsINC code: MMs01677982
Type: Tautomer
Formula: C15H10BrClN2O
SMILES:   Brc1ccc(N\C=C\2/c3c(NC/2=O)cc(Cl)cc3)cc1
InChI:   InChI=1/C15H10BrClN2O/c16-9-1-4-11(5-2-9)18-8-13-12-6-3-10(17)7-14(12)19-15(13)20/h1-8,18H,(H,19,20)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.615 g/mol  logS: -5.40701  SlogP: 4.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00243609  Sterimol/B1: 2.097  Sterimol/B2: 2.60224  Sterimol/B3: 3.27944
  Sterimol/B4: 6.69665  Sterimol/L: 16.8067 
 
 Surface and Volume Properties
  Accessible surface: 521.247  Positive charged surface: 189.428  Negative charged surface: 331.818  Volume: 272.25
  Hydrophobic surface: 437.177  Hydrophilic surface: 84.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01677981
ENAMINE-ZINC06585446