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ASINEX-ZINC04595441

 MMsINC code: MMs00354470
Type: Neutral
Formula: C19H12BrN5
SMILES:   Brc1cc(ccc1)\C=C(\C#N)/c1nn(c(N)c1C#N)-c1ccccc1
InChI:   InChI=1/C19H12BrN5/c20-15-6-4-5-13(10-15)9-14(11-21)18-17(12-22)19(23)25(24-18)16-7-2-1-3-8-16/h1-10H,23H2/b14-9+

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Potential Energy
Epot(MMFF94)=123.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.244 g/mol  logS: -5.79941  SlogP: 4.15287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252102  Sterimol/B1: 2.87142  Sterimol/B2: 2.99478  Sterimol/B3: 3.58958
  Sterimol/B4: 8.30831  Sterimol/L: 16.8742 
 
 Surface and Volume Properties
  Accessible surface: 592.987  Positive charged surface: 255.519  Negative charged surface: 337.467  Volume: 332.75
  Hydrophobic surface: 438.419  Hydrophilic surface: 154.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.