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CHEMBRIDGE-ZINC00259488

 MMsINC code: MMs00598645
Type: Neutral
Formula: C13H10BrN3O
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccncc1
InChI:   InChI=1/C13H10BrN3O/c14-12-3-1-2-11(8-12)13(18)17-16-9-10-4-6-15-7-5-10/h1-9H,(H,17,18)/b16-9+

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Potential Energy
Epot(MMFF94)=68.3747 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: 3.34344e-07  Sterimol/B1: 2.16474  Sterimol/B2: 2.16726  Sterimol/B3: 2.93501
  Sterimol/B4: 6.30752  Sterimol/L: 15.8854 
 
 Surface and Volume Properties
  Accessible surface: 496.085  Positive charged surface: 255.658  Negative charged surface: 240.427  Volume: 247.625
  Hydrophobic surface: 406.767  Hydrophilic surface: 89.318
 
 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.