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PUBCHEM-ZINC05926524

 MMsINC code: MMs03446936
Type: Ionized
Formula: C14H8BrN4O4-
SMILES:   Brc1cc(C(=O)[O-])c(N=NC2=C(C)C(C#N)=C(O)NC2=O)cc1
InChI:   InChI=1/C14H9BrN4O4/c1-6-9(5-16)12(20)17-13(21)11(6)19-18-10-3-2-7(15)4-8(10)14(22)23/h2-4H,1H3,(H,22,23)(H2,17,20,21)/p-1/b19-18+

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Potential Energy
Epot(MMFF94)=47.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.146 g/mol  logS: -4.30661  SlogP: 1.59328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564967  Sterimol/B1: 2.37115  Sterimol/B2: 2.43407  Sterimol/B3: 4.90928
  Sterimol/B4: 6.41023  Sterimol/L: 16.0793 
 
 Surface and Volume Properties
  Accessible surface: 533.124  Positive charged surface: 215.991  Negative charged surface: 317.133  Volume: 282.125
  Hydrophobic surface: 285.815  Hydrophilic surface: 247.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs03446935
PUBCHEM-ZINC05926524