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CHEMBLOCK-ZINC01248239

 MMsINC code: MMs00517998
Type: Neutral
Formula: C21H13BrN2O
SMILES:   Brc1cc(-c2[nH]c3c4c(c5c(c3n2)cccc5)cccc4)c(O)cc1
InChI:   InChI=1/C21H13BrN2O/c22-12-9-10-18(25)17(11-12)21-23-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)24-21/h1-11,25H,(H,23,24)

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Potential Energy
Epot(MMFF94)=92.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.252 g/mol  logS: -8.97444  SlogP: 6.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00136202  Sterimol/B1: 2.11323  Sterimol/B2: 2.21877  Sterimol/B3: 3.27951
  Sterimol/B4: 8.8612  Sterimol/L: 15.0534 
 
 Surface and Volume Properties
  Accessible surface: 576.68  Positive charged surface: 245.944  Negative charged surface: 308.593  Volume: 326.25
  Hydrophobic surface: 520.399  Hydrophilic surface: 56.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.