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NCID-ZINC01598448

 MMsINC code: MMs02251988
Type: Neutral
Formula: C18H15BrN2O2
SMILES:   Brc1nc(OCc2ccccc2)nc(OCc2ccccc2)c1
InChI:   InChI=1/C18H15BrN2O2/c19-16-11-17(22-12-14-7-3-1-4-8-14)21-18(20-16)23-13-15-9-5-2-6-10-15/h1-11H,12-13H2

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Potential Energy
Epot(MMFF94)=32.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.234 g/mol  logS: -6.23895  SlogP: 4.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651036  Sterimol/B1: 3.00164  Sterimol/B2: 3.61743  Sterimol/B3: 3.6179
  Sterimol/B4: 8.85754  Sterimol/L: 17.8464 
 
 Surface and Volume Properties
  Accessible surface: 625.255  Positive charged surface: 312.341  Negative charged surface: 312.913  Volume: 317.625
  Hydrophobic surface: 562.102  Hydrophilic surface: 63.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.