2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H17N6OCl2F
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H17N6OCl2F |
| Smiles | Nc1c(C(NCc(cc2)ccc2F)=O)c2nc3ccccc3nc2n1/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C25H17Cl2FN6O/c26-17-10-7-15(11-18(17)27)13-31-34-23(29)21(25(35)30-12-14-5-8-16(28)9-6-14)22-24(34)33-20-4-2-1-3-19(20)32-22/h1-11,13H,12,29H2,(H,30,35) |
| InChIK | YFOVDEFBGROQER-UHFFFAOYSA-N |
| TotalMolweight | 507.355 |
| Molweight | 507.355 |
| MonoisotopicMass | 506.082491 |
| CLogP | 5.1846 |
| CLogS | -10.146 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 362.14 |
| Relative PSA | 0.22116 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 4.6507 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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