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CHEMBLOCK-ZINC01436533

 MMsINC code: MMs00525137
Type: Neutral
Formula: C18H12BrN3
SMILES:   Brc1ccc(cc1)C=1n2nc(cc2N=CC=1)-c1ccccc1
InChI:   InChI=1/C18H12BrN3/c19-15-8-6-14(7-9-15)17-10-11-20-18-12-16(21-22(17)18)13-4-2-1-3-5-13/h1-12H

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Potential Energy
Epot(MMFF94)=85.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.219 g/mol  logS: -6.15671  SlogP: 4.73499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475019  Sterimol/B1: 3.22268  Sterimol/B2: 3.60184  Sterimol/B3: 4.70647
  Sterimol/B4: 7.54994  Sterimol/L: 14.9563 
 
 Surface and Volume Properties
  Accessible surface: 560.887  Positive charged surface: 255.35  Negative charged surface: 305.538  Volume: 298.625
  Hydrophobic surface: 506.61  Hydrophilic surface: 54.277
 
 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.