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VITASM-ZINC04775411

 MMsINC code: MMs03964833
Type: Neutral
Formula: C16H14BrClN2O3
SMILES:   Brc1cc(\C=N/NC(=O)c2ccc(Cl)cc2)c(O)c(OCC)c1
InChI:   InChI=1/C16H14BrClN2O3/c1-2-23-14-8-12(17)7-11(15(14)21)9-19-20-16(22)10-3-5-13(18)6-4-10/h3-9,21H,2H2,1H3,(H,20,22)/b19-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.656 g/mol  logS: -5.37847  SlogP: 3.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297354  Sterimol/B1: 2.54035  Sterimol/B2: 4.51809  Sterimol/B3: 4.65222
  Sterimol/B4: 6.32544  Sterimol/L: 16.7946 
 
 Surface and Volume Properties
  Accessible surface: 572.74  Positive charged surface: 272.048  Negative charged surface: 300.692  Volume: 313.5
  Hydrophobic surface: 419.649  Hydrophilic surface: 153.091
 
 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.