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CHEMDIV-ZINC00755268

 MMsINC code: MMs00858563
Type: Neutral
Formula: C18H16BrN3
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)N2CCCC2)cc1
InChI:   InChI=1/C18H16BrN3/c19-14-8-9-16-15(12-14)17(13-6-2-1-3-7-13)21-18(20-16)22-10-4-5-11-22/h1-3,6-9,12H,4-5,10-11H2

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Potential Energy
Epot(MMFF94)=104.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.251 g/mol  logS: -6.70152  SlogP: 4.6595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478295  Sterimol/B1: 2.89044  Sterimol/B2: 3.09872  Sterimol/B3: 3.26297
  Sterimol/B4: 9.00853  Sterimol/L: 14.0871 
 
 Surface and Volume Properties
  Accessible surface: 563.231  Positive charged surface: 304.146  Negative charged surface: 250.96  Volume: 305.375
  Hydrophobic surface: 513.7  Hydrophilic surface: 49.531
 
 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.