1-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-3-phenylurea
Formula:C18H15N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-3-phenylurea is a drug-like molecule.
| MolName | 1-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-3-phenylurea |
| MolecularFormula | C18H15N5O3 |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=N\NC(Nc2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C18H15N5O3/c24-18(20-14-5-2-1-3-6-14)21-19-13-17-7-4-12-22(17)15-8-10-16(11-9-15)23(25)26/h1-13H,(H2,20,21,24) |
| InChIK | RISMGVMWTIYBQB-UHFFFAOYSA-N |
| TotalMolweight | 349.349 |
| Molweight | 349.349 |
| MonoisotopicMass | 349.11749 |
| CLogP | 2.5128 |
| CLogS | -7.034 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 271.08 |
| Relative PSA | 0.31268 |
| PolarSurfaceArea | 104.24 |
| Druglikeness | -0.030841 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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