4-[[(E)-(2-oxo-1-pyrimidin-2-ylpyrrolidin-3-ylidene)methyl]amino]benzonitrile
Formula:C16H13N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(E)-(2-oxo-1-pyrimidin-2-ylpyrrolidin-3-ylidene)methyl]amino]benzonitrile is a drug-like molecule.
| MolName | 4-[[(E)-(2-oxo-1-pyrimidin-2-ylpyrrolidin-3-ylidene)methyl]amino]benzonitrile |
| MolecularFormula | C16H13N5O |
| Smiles | N#Cc(cc1)ccc1N/C=C(\CCN1c2ncccn2)/C1=O |
| InChI | InChI=1S/C16H13N5O/c17-10-12-2-4-14(5-3-12)20-11-13-6-9-21(15(13)22)16-18-7-1-8-19-16/h1-5,7-8,11,20H,6,9H2 |
| InChIK | QZDFASGBBDVSID-UHFFFAOYSA-N |
| TotalMolweight | 291.313 |
| Molweight | 291.313 |
| MonoisotopicMass | 291.11201 |
| CLogP | 1.1442 |
| CLogS | -3.7 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 230.49 |
| Relative PSA | 0.27572 |
| PolarSurfaceArea | 81.91 |
| Druglikeness | 0.24311 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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