C13H13N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WP0X
FormulaC13H13N5O4
IUPAC InChI Key
MWFWCLODNYRPLY-RIYZIHGNSA-N
IUPAC InChI
InChI=1S/C13H15N5O4/c1-10-15-9-13(18(21)22)16(10)7-6-14-8-11-2-4-12(5-3-11)17(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H,21,22)/b14-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=[CH]=C(N1CC/N=C/c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID339054
ChEMBL ID 2238082
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:27:06 (hh:mm:ss)

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