Common name
2-amino-1-pyrrol-1-yl-ethanone
IUPAC name
2-amino-1-pyrrol-1-yl-ethanone
SMILES
c1cccn1C(=O)CN
Common name
2-amino-1-pyrrol-1-yl-ethanone
IUPAC name
2-amino-1-pyrrol-1-yl-ethanone
SMILES
c1cccn1C(=O)CN
INCHI
InChI=1S/C6H8N2O/c7-5-6(9)8-3-1-2-4-8/h1-4H,5,7H2
FORMULA
C6H8N2O
Common name
2-amino-1-pyrrol-1-yl-ethanone
IUPAC name
2-amino-1-pyrrol-1-yl-ethanone
Molecular weight
124.141
clogP
-3.398
clogS
0.660
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00001 | Bivalirudin |
|
Antithrombins; Direct Thrombin Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; | For treatment of heparin-induced thrombocytopenia and for the prevention of thrombosis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g63_ligand_1_3.mol2 | 2g63 | 0.405797 | -6.06 | C(=O)N1[C@@H](CC=C1)C[NH3+] | 9 |
| 4feq_ligand_1_7.mol2 | 4feq | 0.403226 | -5.04 | CN1C(=O)CC=C1 | 7 |
| 4feq_ligand_2_41.mol2 | 4feq | 0.393939 | -5.22 | CCN1C(=O)CC=C1 | 8 |
| 4feq_ligand_3_145.mol2 | 4feq | 0.391304 | -5.29 | CCCN1C(=O)CC=C1 | 9 |
| 2qt9_ligand_1_4.mol2 | 2qt9 | 0.384615 | -6.57 | C([NH3+])C(=O)N1C[C@H](C=C1)F | 10 |
101 ,
11
