8-bromo-3-[(Z)-(4-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
Formula:C17H10N5O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-bromo-3-[(Z)-(4-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is a drug-like molecule.
| MolName | 8-bromo-3-[(Z)-(4-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione |
| MolecularFormula | C17H10N5O4Br |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(c([nH]c(cc2)c3cc2Br)c3N2)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C17H10BrN5O4/c18-10-3-6-13-12(7-10)14-15(20-13)16(24)22(17(25)21-14)19-8-9-1-4-11(5-2-9)23(26)27/h1-8,20H,(H,21,25) |
| InChIK | LOEZBDQSHHWWSN-UHFFFAOYSA-N |
| TotalMolweight | 428.201 |
| Molweight | 428.201 |
| MonoisotopicMass | 426.991616 |
| CLogP | 2.32 |
| CLogS | -5.941 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 268.01 |
| Relative PSA | 0.36196 |
| PolarSurfaceArea | 123.38 |
| Druglikeness | -1.5913 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 8-bromo-3-[(Z)-(4-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione | 2 - 8-bromo-3-[(Z)-(4-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
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