2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H18N6O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H18N6O2S |
| Smiles | Nc1c(C(NCc2cccs2)=O)c2nc3ccccc3nc2n1/N=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C23H18N6O2S/c24-21-19(23(31)25-13-16-7-4-10-32-16)20-22(28-18-9-2-1-8-17(18)27-20)29(21)26-12-14-5-3-6-15(30)11-14/h1-12,30H,13,24H2,(H,25,31) |
| InChIK | IVROTGMDOFKBDT-UHFFFAOYSA-N |
| TotalMolweight | 442.502 |
| Molweight | 442.502 |
| MonoisotopicMass | 442.121194 |
| CLogP | 3.3927 |
| CLogS | -8.074 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 327.24 |
| Relative PSA | 0.34699 |
| PolarSurfaceArea | 146.66 |
| Druglikeness | 7.3203 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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