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PUBCHEM-ZINC05926524

 MMsINC code: MMs03446935
Type: Neutral
Formula: C14H9BrN4O4
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)/b19-18+

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Potential Energy
Epot(MMFF94)=91.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.154 g/mol  logS: -4.04616  SlogP: 2.92798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419584  Sterimol/B1: 2.37302  Sterimol/B2: 2.37708  Sterimol/B3: 3.59513
  Sterimol/B4: 6.45197  Sterimol/L: 16.2074 
 
 Surface and Volume Properties
  Accessible surface: 524.749  Positive charged surface: 244.743  Negative charged surface: 280.006  Volume: 280.375
  Hydrophobic surface: 272.859  Hydrophilic surface: 251.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03446936
PUBCHEM-ZINC05926524