Common name
(1Z)-N-BLAHylmethanimidic acid
IUPAC name
(1Z)-N-BLAHylmethanimidic acid
SMILES
C1[C@@H]2CC[C@H]1c1c2c(ccc1)NC=O
Common name
(1Z)-N-BLAHylmethanimidic acid
IUPAC name
(1Z)-N-BLAHylmethanimidic acid
SMILES
C1[C@@H]2CC[C@H]1c1c2c(ccc1)NC=O
INCHI
InChI=1S/C12H13NO/c14-7-13-11-3-1-2-10-8-4-5-9(6-8)12(10)11/h1-3,7-9H,4-6H2,(H,13,14)/t8-,9+/m1/s1
FORMULA
C12H13NO
Common name
(1Z)-N-BLAHylmethanimidic acid
IUPAC name
(1Z)-N-BLAHylmethanimidic acid
Molecular weight
187.238
clogP
2.999
clogS
-2.382
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
32.59
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02898 | benzovindiflupyr |
|
Fungicide | Fungicide |
| FDBD02909 | isopyrazam |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bo7_ligand_1_1.mol2 | 4bo7 | 0.547945 | -7.49 | c1cc2CCCc2cc1N | 10 |
| 3jvs_ligand_1_0.mol2 | 3jvs | 0.515789 | -6.18 | c12c(cccc1CCCC2)NC(=O)N | 14 |
| 2bbb_ligand_2_63.mol2 | 2bbb | 0.453488 | -7.36 | C(=O)(N)C[C@H]1CCc2c1cccc2 | 13 |
| 1ogx_ligand.mol2 | 1ogx | 0.448276 | -8.89 | c1(cc2c(cc1)c1c(cc2)[C@H]2[C@](CC1)(C(=O)CC2)C)O | 21 |
| 1ogz_ligand.mol2 | 1ogz | 0.448276 | -8.75 | c1(cc2c(cc1)c1c(cc2)[C@H]2[C@](CC1)(C(=O)CC2)C)O | 21 |
| 1w6y_ligand.mol2 | 1w6y | 0.448276 | -8.70 | c1(cc2c(cc1)c1c(cc2)[C@H]2[C@](CC1)(C(=O)CC2)C)O | 21 |
| 1acj_ligand.mol2 | 1acj | 0.435185 | -8.42 | c1cc2c(cc1)c(c1c(n2)CCCC1)N | 16 |
| 1mx1_ligand.mol2 | 1mx1 | 0.435185 | -8.18 | c1cc2c(cc1)c(c1c(n2)CCCC1)N | 16 |
102 ,
11
