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VITASM-ZINC04703535

 MMsINC code: MMs03958561
Type: Neutral
Formula: C14H9BrCl2N2O2
SMILES:   Brc1ccc(cc1)\C=N\NC(=O)c1cc(Cl)cc(Cl)c1O
InChI:   InChI=1/C14H9BrCl2N2O2/c15-9-3-1-8(2-4-9)7-18-19-14(21)11-5-10(16)6-12(17)13(11)20/h1-7,20H,(H,19,21)/b18-7+

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Potential Energy
Epot(MMFF94)=84.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.048 g/mol  logS: -5.73517  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116349  Sterimol/B1: 2.10783  Sterimol/B2: 2.23184  Sterimol/B3: 3.97055
  Sterimol/B4: 5.56819  Sterimol/L: 18.3881 
 
 Surface and Volume Properties
  Accessible surface: 565.083  Positive charged surface: 200.615  Negative charged surface: 364.468  Volume: 290.125
  Hydrophobic surface: 458.869  Hydrophilic surface: 106.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.