C19H17N7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2K52
FormulaC19H17N7O
IUPAC InChI Key
YDCBHVKNBTUUIL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N7O/c20-18-21-8-13(9-22-18)12-2-4-15(5-3-12)19(6-1-7-19)17-25-16(27-26-17)14-10-23-24-11-14/h2-5,8-11H,1,6-7,20H2,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=CC(=[CH]=[N]=1)c1ccc(cc1)C1(CCC1)[C]1=NOC(=[N]=1)c1c[nH]nc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827871
ChEMBL ID 3417428
Visibility Public
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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 Time12:02:02 (hh:mm:ss)

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