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PUBCHEM-ZINC05761485

 MMsINC code: MMs03374768
Type: Neutral
Formula: C13H14BrN3O3
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)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.177 g/mol  logS: -3.17446  SlogP: 1.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109428  Sterimol/B1: 3.59559  Sterimol/B2: 4.05396  Sterimol/B3: 4.47117
  Sterimol/B4: 5.69399  Sterimol/L: 14.7123 
 
 Surface and Volume Properties
  Accessible surface: 494.91  Positive charged surface: 254.97  Negative charged surface: 239.94  Volume: 267.375
  Hydrophobic surface: 286.485  Hydrophilic surface: 208.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03374769
PUBCHEM-ZINC05761485