N-[4-(2,3-Dibromo-5-oxo-5,6-dihydroimidazo[1,2-d][1,2,4]triazin-8-yl)phenyl]acetamide | C13H9Br2N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UPKK
FormulaC13H9Br2N5O2
IUPAC InChI Key
NZXASWSQYWRDGR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10Br2N5O2/c1-6(21)16-8-4-2-7(3-5-8)9-12-17-10(14)11(15)20(12)13(22)19-18-9/h2-5,11H,1H3,(H,16,21)(H,19,22)
IUPAC Name
Common NameN-[4-(2,3-Dibromo-5-oxo-5,6-dihydroimidazo[1,2-d][1,2,4]triazin-8-yl)phenyl]acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)c1nnc(n2c1=[N]=[C](=C2Br)Br)O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID179570
ChemSpider ID23239902
ChEMBL ID 366491
Visibility Public
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Processing Information

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time15 days, 21:34:01 (hh:mm:ss)

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