Common name
azetidine
IUPAC name
azetidine
SMILES
N1CCC1
Common name
azetidine
IUPAC name
azetidine
SMILES
N1CCC1
INCHI
InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
FORMULA
C3H7N
Common name
azetidine
IUPAC name
azetidine
Molecular weight
57.094
clogP
1.366
clogS
-0.577
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01756 | Azelnidipine |
|
; | For the treatment of hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b5d_ligand_frag_6.mol2 | 4b5d | 1 | -5.80 | C1CC[NH2+]1 | 4 |
| 4q9z_ligand_frag_2.mol2 | 4q9z | 1 | -5.52 | C1C[NH2+]C1 | 4 |
| 4tpp_ligand_frag_3.mol2 | 4tpp | 1 | -5.44 | C1C[NH2+]C1 | 4 |
| 4g2j_ligand_frag_3.mol2 | 4g2j | 1 | -5.43 | [NH2+]1CCC1 | 4 |
| 4g2l_ligand_frag_3.mol2 | 4g2l | 1 | -5.42 | C1CC[NH2+]1 | 4 |
| 4tpm_ligand_frag_4.mol2 | 4tpm | 1 | -5.41 | C1C[NH2+]C1 | 4 |
| 5ek0_ligand_frag_0.mol2 | 5ek0 | 1 | -5.15 | C1CC[NH2+]1 | 4 |
| 2chm_ligand_frag_2.mol2 | 2chm | 1 | -5.06 | C1C[NH2+]C1 | 4 |
| 4ra5_ligand_frag_0.mol2 | 4ra5 | 0.888889 | -5.63 | C[N@@H+]1C[C@H](C1)C | 6 |
| 4bgk_ligand_3_3.mol2 | 4bgk | 0.777778 | -6.34 | [N+](C)(C)(C)CCC | 7 |
220 ,
23
