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PUBCHEM-ZINC05761485

 MMsINC code: MMs03374769
Type: Ionized
Formula: C13H13BrN3O3-
SMILES:   Brc1cc(C(=O)[O-])c(nc1)C=1NC(C(C)C)(C)C(=O)N=1
InChI:   InChI=1/C13H14BrN3O3/c1-6(2)13(3)12(20)16-10(17-13)9-8(11(18)19)4-7(14)5-15-9/h4-6H,1-3H3,(H,18,19)(H,16,17,20)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=55.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.169 g/mol  logS: -3.43491  SlogP: 0.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113403  Sterimol/B1: 2.92724  Sterimol/B2: 3.81188  Sterimol/B3: 4.75291
  Sterimol/B4: 5.35589  Sterimol/L: 14.8339 
 
 Surface and Volume Properties
  Accessible surface: 491.374  Positive charged surface: 231.456  Negative charged surface: 259.918  Volume: 266
  Hydrophobic surface: 300.757  Hydrophilic surface: 190.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03374768
PUBCHEM-ZINC05761485