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ASINEX-ZINC04832018

 MMsINC code: MMs00375279
Type: Neutral
Formula: C16H19BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)C2C3CCCCC23C)c(O)cc1O
InChI:   InChI=1/C16H19BrN2O3/c1-16-5-3-2-4-10(16)14(16)15(22)19-18-8-9-6-11(17)13(21)7-12(9)20/h6-8,10,14,20-21H,2-5H2,1H3,(H,19,22)/b18-8+/t10-,14+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.243 g/mol  logS: -4.91966  SlogP: 3.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472345  Sterimol/B1: 2.3423  Sterimol/B2: 4.10843  Sterimol/B3: 4.2755
  Sterimol/B4: 5.04441  Sterimol/L: 17.6815 
 
 Surface and Volume Properties
  Accessible surface: 582.351  Positive charged surface: 352.773  Negative charged surface: 229.578  Volume: 307
  Hydrophobic surface: 441.25  Hydrophilic surface: 141.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.