2-amino-N-benzyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H18N6OCl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-benzyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-N-benzyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H18N6OCl2 |
| Smiles | Nc1c(C(NCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C25H18Cl2N6O/c26-17-11-10-16(12-18(17)27)14-30-33-23(28)21(25(34)29-13-15-6-2-1-3-7-15)22-24(33)32-20-9-5-4-8-19(20)31-22/h1-12,14H,13,28H2,(H,29,34) |
| InChIK | IXISJFCPUYZMRA-UHFFFAOYSA-N |
| TotalMolweight | 489.365 |
| Molweight | 489.365 |
| MonoisotopicMass | 488.091913 |
| CLogP | 5.0838 |
| CLogS | -9.832 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 355.79 |
| Relative PSA | 0.2251 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 5.9907 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-N-benzyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-benzyl-1-[(Z)-(3,4-dichlorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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