2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H18N7O3F
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H18N7O3F |
| Smiles | Nc1c(C(NCc(cc2)ccc2F)=O)c2nc3ccccc3nc2n1/N=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C25H18FN7O3/c26-17-10-8-15(9-11-17)13-28-25(34)21-22-24(31-20-7-2-1-6-19(20)30-22)32(23(21)27)29-14-16-4-3-5-18(12-16)33(35)36/h1-12,14H,13,27H2,(H,28,34) |
| InChIK | IKLDFGFQFCBBGC-UHFFFAOYSA-N |
| TotalMolweight | 483.462 |
| Molweight | 483.462 |
| MonoisotopicMass | 483.145516 |
| CLogP | 3.051 |
| CLogS | -9.134 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 354.97 |
| Relative PSA | 0.31132 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | -0.47 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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