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ASINEX-ZINC00284604

 MMsINC code: MMs00108357
Type: Neutral
Formula: C15H10BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H10BrN3O2/c16-10-7-5-9(6-8-10)14(20)19-18-13-11-3-1-2-4-12(11)17-15(13)21/h1-8H,(H,19,20)(H,17,18,21)

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Potential Energy
Epot(MMFF94)=93.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.168 g/mol  logS: -5.27827  SlogP: 2.5353  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.42109e-07  Sterimol/B1: 2.16292  Sterimol/B2: 2.16908  Sterimol/B3: 2.53579
  Sterimol/B4: 5.72766  Sterimol/L: 18.0341 
 
 Surface and Volume Properties
  Accessible surface: 534.436  Positive charged surface: 233.992  Negative charged surface: 300.444  Volume: 273
  Hydrophobic surface: 398.571  Hydrophilic surface: 135.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.