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ASINEX-ZINC02065226

 MMsINC code: MMs00262633
Type: Neutral
Formula: C21H14BrN3
SMILES:   Brc1ccc(cc1)-c1nc(nc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H14BrN3/c22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-14H

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Potential Energy
Epot(MMFF94)=51.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.268 g/mol  logS: -9.59757  SlogP: 5.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.76228e-07  Sterimol/B1: 2.16367  Sterimol/B2: 2.16833  Sterimol/B3: 2.42342
  Sterimol/B4: 12.0935  Sterimol/L: 15.691 
 
 Surface and Volume Properties
  Accessible surface: 612.079  Positive charged surface: 247.534  Negative charged surface: 347.938  Volume: 340
  Hydrophobic surface: 575.862  Hydrophilic surface: 36.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.