2-[3-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
Formula:C21H12N4O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[3-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C21H12N4O3Cl2 |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(\C(NC(N2c(cc3)cc(Cl)c3Cl)=O)=O)/C2=O)c1 |
| InChI | InChI=1S/C21H12Cl2N4O3/c22-16-6-5-13(10-17(16)23)27-20(29)15(19(28)25-21(27)30)9-12-11-26(8-7-24)18-4-2-1-3-14(12)18/h1-6,9-11H,8H2,(H,25,28,30) |
| InChIK | FXJGNKDKEXNSBI-UHFFFAOYSA-N |
| TotalMolweight | 439.257 |
| Molweight | 439.257 |
| MonoisotopicMass | 438.028645 |
| CLogP | 3.0412 |
| CLogS | -5.7 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.35 |
| Relative PSA | 0.24102 |
| PolarSurfaceArea | 95.2 |
| Druglikeness | 1.3172 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
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