2-(furan-2-yl)-3-[(Z)-furan-2-ylmethylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one
Formula:C17H12N4O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
2-(furan-2-yl)-3-[(Z)-furan-2-ylmethylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one is a drug-like molecule.
| MolName | 2-(furan-2-yl)-3-[(Z)-furan-2-ylmethylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one |
| MolecularFormula | C17H12N4O5 |
| Smiles | [O-][N+](c(cc1)cc(NC(c2ccco2)N2/N=C\c3ccco3)c1C2=O)=O |
| InChI | InChI=1S/C17H12N4O5/c22-17-13-6-5-11(21(23)24)9-14(13)19-16(15-4-2-8-26-15)20(17)18-10-12-3-1-7-25-12/h1-10,16,19H/t16-/m0/s1 |
| InChIK | PHWOXXWDZBNAIG-INIZCTEOSA-N |
| TotalMolweight | 352.305 |
| Molweight | 352.305 |
| MonoisotopicMass | 352.080771 |
| CLogP | 1.1566 |
| CLogS | -4.457 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 259.1 |
| Relative PSA | 0.379 |
| PolarSurfaceArea | 116.8 |
| Druglikeness | -1.2367 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-(furan-2-yl)-3-[(Z)-furan-2-ylmethylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one | 2 - 2-(furan-2-yl)-3-[(Z)-furan-2-ylmethylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one
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