(2S)-2-(4-chlorophenyl)-3-[(Z)-(4-chlorophenyl)methylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one
Formula:C21H14N4O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-2-(4-chlorophenyl)-3-[(Z)-(4-chlorophenyl)methylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one is a drug-like molecule.
| MolName | (2S)-2-(4-chlorophenyl)-3-[(Z)-(4-chlorophenyl)methylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one |
| MolecularFormula | C21H14N4O3Cl2 |
| Smiles | [O-][N+](c(cc1)cc(N[C@H](c(cc2)ccc2Cl)N2/N=C\c(cc3)ccc3Cl)c1C2=O)=O |
| InChI | InChI=1S/C21H14Cl2N4O3/c22-15-5-1-13(2-6-15)12-24-26-20(14-3-7-16(23)8-4-14)25-19-11-17(27(29)30)9-10-18(19)21(26)28/h1-12,20,25H/t20-/m0/s1 |
| InChIK | ULGSDNISNXSKFH-FQEVSTJZSA-N |
| TotalMolweight | 441.273 |
| Molweight | 441.273 |
| MonoisotopicMass | 440.044295 |
| CLogP | 3.9912 |
| CLogS | -6.565 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 310.56 |
| Relative PSA | 0.22533 |
| PolarSurfaceArea | 90.52 |
| Druglikeness | -1.1354 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-2-(4-chlorophenyl)-3-[(Z)-(4-chlorophenyl)methylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one | 2 - (2S)-2-(4-chlorophenyl)-3-[(Z)-(4-chlorophenyl)methylideneamino]-7-nitro-1,2-dihydroquinazolin-4-one
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