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PUBCHEM-ZINC05442603

 MMsINC code: MMs03270240
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   Brc1cc2[nH]c(O)c(N=NC(=O)c3ccccc3)c2cc1C
InChI:   InChI=1/C16H12BrN3O2/c1-9-7-11-13(8-12(9)17)18-16(22)14(11)19-20-15(21)10-5-3-2-4-6-10/h2-8,18,22H,1H3/b20-19+

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Potential Energy
Epot(MMFF94)=87.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -5.0991  SlogP: 4.86852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00361072  Sterimol/B1: 2.23676  Sterimol/B2: 2.30249  Sterimol/B3: 2.51876
  Sterimol/B4: 6.74727  Sterimol/L: 18.0453 
 
 Surface and Volume Properties
  Accessible surface: 556.705  Positive charged surface: 247.654  Negative charged surface: 303.144  Volume: 289.5
  Hydrophobic surface: 447.874  Hydrophilic surface: 108.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.