N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
Formula:C24H29N9O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine |
| MolecularFormula | C24H29N9O2 |
| Smiles | [O-][N+](c1cc(-n2c(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)ccc2)ccc1)=O |
| InChI | InChI=1S/C24H29N9O2/c34-33(35)20-10-7-9-19(17-20)32-16-8-11-21(32)18-25-29-22-26-23(30-12-3-1-4-13-30)28-24(27-22)31-14-5-2-6-15-31/h7-11,16-18H,1-6,12-15H2,(H,26,27,28,29) |
| InChIK | KBJXRQWNPKSJQG-UHFFFAOYSA-N |
| TotalMolweight | 475.555 |
| Molweight | 475.555 |
| MonoisotopicMass | 475.244421 |
| CLogP | 4.7346 |
| CLogS | -8.116 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 369.35 |
| Relative PSA | 0.27148 |
| PolarSurfaceArea | 120.29 |
| Druglikeness | -1.9275 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine | 2 - N-[(Z)-[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
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