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NCID-ZINC06040361

 MMsINC code: MMs02518633
Type: Neutral
Formula: C15H14BrN3O
SMILES:   Brc1ccc(NC(=O)N\N=C(\C)/c2ccccc2)cc1
InChI:   InChI=1/C15H14BrN3O/c1-11(12-5-3-2-4-6-12)18-19-15(20)17-14-9-7-13(16)8-10-14/h2-10H,1H3,(H2,17,19,20)/b18-11+

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Potential Energy
Epot(MMFF94)=74.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.201 g/mol  logS: -4.83188  SlogP: 3.9948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136425  Sterimol/B1: 2.15024  Sterimol/B2: 2.54898  Sterimol/B3: 2.93909
  Sterimol/B4: 7.33581  Sterimol/L: 17.8239 
 
 Surface and Volume Properties
  Accessible surface: 540.625  Positive charged surface: 249.389  Negative charged surface: 291.236  Volume: 279.125
  Hydrophobic surface: 466.56  Hydrophilic surface: 74.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.