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ASINEX-ZINC00255844

 MMsINC code: MMs00100677
Type: Neutral
Formula: C13H10BrN3O
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C13H10BrN3O/c14-12-5-1-4-11(7-12)13(18)17-16-9-10-3-2-6-15-8-10/h1-9H,(H,17,18)/b16-9+

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Potential Energy
Epot(MMFF94)=73.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.147 g/mol  logS: -3.3704  SlogP: 2.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77534e-07  Sterimol/B1: 2.16419  Sterimol/B2: 2.16781  Sterimol/B3: 2.93436
  Sterimol/B4: 6.30451  Sterimol/L: 16.3641 
 
 Surface and Volume Properties
  Accessible surface: 496.245  Positive charged surface: 253.057  Negative charged surface: 243.188  Volume: 247.125
  Hydrophobic surface: 407.746  Hydrophilic surface: 88.499
 
 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.