| Formula | CH4N2 |
| MW | 44.06 |
| InChIKey | JYXPWUYLZPYOAH-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.17 |
| logP | 0.7469 |
| PSA | 36.21 |
| MR | 11.6827 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 39.25471 |
| PM7_Total_Energy_ev | -547.87393 |
| PM7_Electronic_Energy_ev | -1472.56953 |
| PM7_Dipole_Debye | 3.85694 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.708 |
| PM7_LUMO_Energy_ev | -0.064 |
| PM7_COSMO_Area_square_ang | 81.58 |
| PM7_COSMO_Volue_cubic_ang | 63.47 |
| PM7_Electron_Affinity_ev | 0.064 |
| PM7_Ionization_Energy_ev | 10.708 |
| PM7_Energy_Gap_ev | 10.644 |
| PM7_Global_Hardness_ev | 5.322 |
| PM7_Global_Softness_ev | 0.18789928598271327 |
| PM7_Chemical_Potential_ev | -5.386 |
| PM7_Electronigativity_ev | 5.386 |
| PM7_Back_Donation_Energy_ev | -1.3305 |
| PM7_Electrophilicity_ev | 2.7253848177376927 |
| OPENEYE_Name | methyldiazene |
| SMILES | CN=N |
| Canonical_SMILES | CN=N |
| InChI | 1/CH4N2/c1-3-2/h2H,1H3 |
| InChI_3D | 1S/CH4N2/c1-3-2/h2H,1H3/b3-2- |
| AuxInfo | 1/0/N:1,2,3/rA:7nCNNHHHH/rB:;s1w2;s1;s1;s1;s2;/rC:;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.866,2,0; |
| Duplicates | DB04361 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04361.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04361.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04361.sdf |