Common name
2-amino-1-(azetidin-1-yl)ethanone
IUPAC name
2-amino-1-(azetidin-1-yl)ethanone
SMILES
NCC(=O)N1CCC1
Common name
2-amino-1-(azetidin-1-yl)ethanone
IUPAC name
2-amino-1-(azetidin-1-yl)ethanone
SMILES
NCC(=O)N1CCC1
INCHI
InChI=1S/C5H10N2O/c6-4-5(8)7-2-1-3-7/h1-4,6H2
FORMULA
C5H10N2O
Common name
2-amino-1-(azetidin-1-yl)ethanone
IUPAC name
2-amino-1-(azetidin-1-yl)ethanone
Molecular weight
114.146
clogP
-0.185
clogS
0.016
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
46.33
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01345 | Ximelagatran |
|
Antithrombins; Direct Thrombin Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For the treatment of acute deep vein thrombosis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4baq_ligand_1_2.mol2 | 4baq | 1 | -5.87 | [NH3+]CC(=O)N1CCC1 | 8 |
| 1k22_ligand_1_1.mol2 | 1k22 | 1 | -5.86 | C([NH3+])C(=O)N1CCC1 | 8 |
| 4ban_ligand_1_2.mol2 | 4ban | 1 | -5.86 | C(=O)(N1CCC1)C[NH3+] | 8 |
| 4bao_ligand_1_2.mol2 | 4bao | 1 | -5.86 | C(=O)(N1CCC1)C[NH3+] | 8 |
| 4bah_ligand_1_2.mol2 | 4bah | 1 | -5.84 | C([NH3+])C(=O)N1CCC1 | 8 |
| 4bam_ligand_1_2.mol2 | 4bam | 1 | -5.84 | [NH3+]CC(=O)N1CCC1 | 8 |
| 1k1p_ligand_1_2.mol2 | 1k1p | 1 | -5.44 | C(=O)(N1CCC1)C[NH3+] | 8 |
| 4baq_ligand_2_7.mol2 | 4baq | 0.88 | -5.82 | [NH2+](CC(=O)N1CCC1)C | 9 |
| 4bak_ligand_2_22.mol2 | 4bak | 0.88 | -5.80 | C(=O)(N1CCC1)C[NH2+]C | 9 |
| 4ban_ligand_2_6.mol2 | 4ban | 0.88 | -5.80 | C(=O)(N1CCC1)C[NH2+]C | 9 |
458 ,
46
