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ASINEX-ZINC00888821

 MMsINC code: MMs00209029
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1ccc(OCC(O)Cn2c3c(nc2CO)cccc3)cc1
InChI:   InChI=1/C17H17BrN2O3/c18-12-5-7-14(8-6-12)23-11-13(22)9-20-16-4-2-1-3-15(16)19-17(20)10-21/h1-8,13,21-22H,9-11H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=74.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -4.034  SlogP: 3.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650674  Sterimol/B1: 2.95052  Sterimol/B2: 3.79688  Sterimol/B3: 3.79978
  Sterimol/B4: 8.31283  Sterimol/L: 18.1435 
 
 Surface and Volume Properties
  Accessible surface: 595.121  Positive charged surface: 307.341  Negative charged surface: 287.78  Volume: 314.625
  Hydrophobic surface: 471.92  Hydrophilic surface: 123.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.