2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H16N6OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H16N6OCl2S |
| Smiles | Nc1c(C(NCc2cccs2)=O)c2nc3ccccc3nc2n1/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C23H16Cl2N6OS/c24-15-8-7-13(10-16(15)25)11-28-31-21(26)19(23(32)27-12-14-4-3-9-33-14)20-22(31)30-18-6-2-1-5-17(18)29-20/h1-11H,12,26H2,(H,27,32) |
| InChIK | VLKBYEPZRAUFMO-UHFFFAOYSA-N |
| TotalMolweight | 495.393 |
| Molweight | 495.393 |
| MonoisotopicMass | 494.048333 |
| CLogP | 4.9504 |
| CLogS | -9.842 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 351.73 |
| Relative PSA | 0.28559 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | 7.3561 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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