2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C20H19N8O2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(2-chlorophenyl)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)-(2-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C20H19N8O2Cl |
| Smiles | [O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c(cccc2)c2Cl)nc(N2CCCC2)n1)=O |
| InChI | InChI=1S/C20H19ClN8O2/c21-17-6-2-1-5-14(17)13-22-27-19-24-18(25-20(26-19)28-11-3-4-12-28)23-15-7-9-16(10-8-15)29(30)31/h1-2,5-10,13H,3-4,11-12H2,(H2,23,24,25,26,27) |
| InChIK | VEKUIHSVOVRBMM-UHFFFAOYSA-N |
| TotalMolweight | 438.878 |
| Molweight | 438.878 |
| MonoisotopicMass | 438.131949 |
| CLogP | 5.4571 |
| CLogS | -6.831 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 327.67 |
| Relative PSA | 0.30918 |
| PolarSurfaceArea | 124.15 |
| Druglikeness | -0.94977 |
| 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)-(2-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
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