1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylurea
Formula:C17H13N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylurea is a drug-like molecule.
| MolName | 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylurea |
| MolecularFormula | C17H13N5O4 |
| Smiles | N#C/C(/C(NNC(Nc1ccccc1)=O)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C17H13N5O4/c18-11-13(9-12-5-4-8-15(10-12)22(25)26)16(23)20-21-17(24)19-14-6-2-1-3-7-14/h1-10H,(H,20,23)(H2,19,21,24) |
| InChIK | ONTXGKUWGJCGLH-UHFFFAOYSA-N |
| TotalMolweight | 351.321 |
| Molweight | 351.321 |
| MonoisotopicMass | 351.096755 |
| CLogP | 0.8711 |
| CLogS | -4.928 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 272.99 |
| Relative PSA | 0.38258 |
| PolarSurfaceArea | 139.84 |
| Druglikeness | -5.9339 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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