(Z)-2-(1H-benzimidazol-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
Formula:C20H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C20H17N5O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C/c(cc1)cc([N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C20H17N5O3/c21-13-15(20-22-16-3-1-2-4-17(16)23-20)11-14-5-6-18(19(12-14)25(26)27)24-7-9-28-10-8-24/h1-6,11-12H,7-10H2,(H,22,23) |
| InChIK | BEPDBSCNEPGNBE-UHFFFAOYSA-N |
| TotalMolweight | 375.387 |
| Molweight | 375.387 |
| MonoisotopicMass | 375.13314 |
| CLogP | 1.3987 |
| CLogS | -3.687 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 287.88 |
| Relative PSA | 0.28654 |
| PolarSurfaceArea | 110.76 |
| Druglikeness | -7.2847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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