2-N-[(Z)-(3-bromophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C20H19N8O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(3-bromophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(3-bromophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C20H19N8O2Br |
| Smiles | [O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c2cccc(Br)c2)nc(N2CCCC2)n1)=O |
| InChI | InChI=1S/C20H19BrN8O2/c21-15-5-3-4-14(12-15)13-22-27-19-24-18(25-20(26-19)28-10-1-2-11-28)23-16-6-8-17(9-7-16)29(30)31/h3-9,12-13H,1-2,10-11H2,(H2,23,24,25,26,27) |
| InChIK | VXHCQAKYROUIAX-UHFFFAOYSA-N |
| TotalMolweight | 483.329 |
| Molweight | 483.329 |
| MonoisotopicMass | 482.081433 |
| CLogP | 5.5763 |
| CLogS | -6.929 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 330.88 |
| Relative PSA | 0.30618 |
| PolarSurfaceArea | 124.15 |
| Druglikeness | -2.7535 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-(3-bromophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(3-bromophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
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