Common name
1-BLAH-N-methylformamide
IUPAC name
1-BLAH-N-methylformamide
SMILES
C[NH+]C(=O)Nc1cc(c(cc1)Br)Cl
Common name
1-BLAH-N-methylformamide
IUPAC name
1-BLAH-N-methylformamide
SMILES
C[NH+]C(=O)Nc1cc(c(cc1)Br)Cl
INCHI
InChI=1S/C8H8BrClN2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)/p+1
FORMULA
C8H8BrClN2O
Common name
1-BLAH-N-methylformamide
IUPAC name
1-BLAH-N-methylformamide
Molecular weight
263.519
clogP
1.930
clogS
-3.853
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02779 | chlorbromuron |
|
Herbicide | Herbicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ywp_ligand_1_1.mol2 | 2ywp | 0.769231 | -6.87 | c1(cc(ccc1)Cl)NC(=O)N | 11 |
| 4ngt_ligand_2_46.mol2 | 4ngt | 0.75 | -6.17 | CNC(=O)Nc1ccc(cc1)Br | 12 |
| 2q1j_ligand_2_18.mol2 | 2q1j | 0.703704 | -7.11 | c1(ccc(cc1)Cl)NC(=O)NC | 12 |
| 4ngt_ligand_1_4.mol2 | 4ngt | 0.692308 | -6.08 | N(C(=O)N)c1ccc(cc1)Br | 11 |
| 3heg_ligand_2_0.mol2 | 3heg | 0.690909 | -8.77 | C(=O)(Nc1ccc(cc1)Cl)Nc1ccccc1 | 17 |
| 3gcs_ligand_2_0.mol2 | 3gcs | 0.690909 | -8.68 | c1c(ccc(c1)Cl)NC(=O)Nc1ccccc1 | 17 |
| 1uwh_ligand_2_0.mol2 | 1uwh | 0.690909 | -8.60 | c1(ccccc1)NC(=O)Nc1ccc(cc1)Cl | 17 |
| 4ngt_ligand_3_244.mol2 | 4ngt | 0.689655 | -6.41 | CCNC(=O)Nc1ccc(cc1)Br | 13 |
| 5bvk_ligand_2_1.mol2 | 5bvk | 0.678571 | -7.35 | c1(ccccc1NC(=O)NC)Cl | 12 |
109 ,
11
