4-[(E)-2-pyridin-4-ylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
Formula:C16H13N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-pyridin-4-ylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-pyridin-4-ylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one |
| MolecularFormula | C16H13N3O |
| Smiles | O=C(C1)Nc(cccc2)c2N=C1/C=C/c1ccncc1 |
| InChI | InChI=1S/C16H13N3O/c20-16-11-13(6-5-12-7-9-17-10-8-12)18-14-3-1-2-4-15(14)19-16/h1-10H,11H2,(H,19,20) |
| InChIK | AMQZMETZADSNTI-UHFFFAOYSA-N |
| TotalMolweight | 263.299 |
| Molweight | 263.299 |
| MonoisotopicMass | 263.105862 |
| CLogP | 1.576 |
| CLogS | -3.027 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 210.72 |
| Relative PSA | 0.22295 |
| PolarSurfaceArea | 54.35 |
| Druglikeness | 1.7557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(E)-2-pyridin-4-ylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one | 2 - 4-[(E)-2-pyridin-4-ylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
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