6-morpholin-4-yl-2-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine
Formula:C24H23N9O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
6-morpholin-4-yl-2-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 6-morpholin-4-yl-2-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C24H23N9O3 |
| Smiles | [O-][N+](c1cc(-n2c(/C=N\Nc3nc(N4CCOCC4)nc(Nc4ccccc4)n3)ccc2)ccc1)=O |
| InChI | InChI=1S/C24H23N9O3/c34-33(35)20-9-4-8-19(16-20)32-11-5-10-21(32)17-25-30-23-27-22(26-18-6-2-1-3-7-18)28-24(29-23)31-12-14-36-15-13-31/h1-11,16-17H,12-15H2,(H2,26,27,28,29,30) |
| InChIK | CAJVESRHFBPZLC-UHFFFAOYSA-N |
| TotalMolweight | 485.507 |
| Molweight | 485.507 |
| MonoisotopicMass | 485.192386 |
| CLogP | 4.268 |
| CLogS | -7.813 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 371.21 |
| Relative PSA | 0.31836 |
| PolarSurfaceArea | 138.31 |
| Druglikeness | -1.036 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-morpholin-4-yl-2-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine | 2 - 6-morpholin-4-yl-2-N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off