C18H17N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8X3P
FormulaC18H17N5
IUPAC InChI Key
SWMRGADFPXZKCW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N5/c1-12-8-10-13(11-9-12)16-20-21-18-17(22(2)3)19-14-6-4-5-7-15(14)23(16)18/h4-11H,1-3H3
IUPAC Name
N,N-dimethyl-1-(4-methylphenyl)-[1,2,4]triazolo[3,4-c]quinoxalin-4-amine
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)c1nnc2n1C1=CC=CC=[C]1=[N]=C2N(C)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182230
ChEMBL ID 1277417
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:34:32 (hh:mm:ss)

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