Molecular Properties | |
SMILES: | C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1 |
MW: | 340.09 |
Fraction sp3: | 0.22 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 51.13 |
cLogP: | 3.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
activated_acetylene
triple bond
Filter43_michael_acceptor_sp1
alkynyl michael acceptor2
triple_bond
AAR-POS-d2a4d1df-1
MAT-POS-916a2c5a-1
0.707
JOH-MR_-42fa5481-7
0.707
JOH-MR_-42fa5481-4
0.671
NIM-UNI-13494739-3
0.658
JOH-MR_-42fa5481-6
0.609
MAR-LAB-ff9967db-37
0.582
NIM-UNI-13494739-4
0.563
TAT-ENA-80bfd3e5-9
0.563
JOH-MR_-42fa5481-2
0.562
JOH-MR_-42fa5481-1
0.542
NIM-UNI-13494739-1
0.527
JOH-MR_-42fa5481-10
0.512
MED-COV-4280ac29-30
0.482
JOH-MR_-42fa5481-3
0.466
JOH-MR_-42fa5481-9
0.449
JOH-MR_-42fa5481-14
0.443
JOH-MR_-42fa5481-13
0.440
JOH-MR_-42fa5481-11
0.429
JOH-MR_-42fa5481-12
0.429
MAR-LAB-efb042c5-4
0.414
MAR-LAB-ff9967db-36
0.413
JON-UNI-93996c9d-12
0.396
MAR-LAB-efb042c5-3
0.387
JON-UNI-93996c9d-4
0.385
JON-UNI-93996c9d-6
0.381
NIM-UNI-13494739-9
0.378
JON-UNI-93996c9d-7
0.364
NIM-UNI-13494739-10
0.364
MAR-TRE-e86a56b5-1
0.290
NIM-UNI-13494739-8
0.287
JOH-MR_-42fa5481-8
0.286
UNK-UNK-2ede4078-68
0.280
UNK-UNK-2ede4078-84
0.277
JAR-KUA-8c13982c-11
0.269
JAR-KUA-8c13982c-19
0.266
NIM-UNI-13494739-7
0.265
TAT-ENA-80bfd3e5-17
0.265
UNK-UNK-2ede4078-58
0.264
MAR-TRE-e86a56b5-7
0.264
NIM-UNI-13494739-6
0.263
JON-UNI-93996c9d-11
0.258
MAR-LAB-efb042c5-1
0.255
UNK-UNK-2ede4078-67
0.255
MAR-TRE-4b834d9a-98
0.255
MAR-TRE-4b834d9a-58
0.252
MAR-TRE-74c6519b-46
0.250
MAR-TRE-36bf7dba-44
0.250
MAR-TRE-4b834d9a-68
0.248
MAT-POS-b5746674-79
0.243
MAR-TRE-2fd8122f-74
0.243
DAR-DIA-8b715a25-6
0.241
MAT-POS-b5746674-93
0.239
NIM-UNI-13494739-11
0.238
NIM-UNI-13494739-5
0.238
MAT-POS-b5746674-89
0.236
DAR-DIA-8b715a25-2
0.229
MAR-TRE-74c6519b-45
0.228
MAR-TRE-d0525fbf-24
0.228
MAR-TRE-e86a56b5-91
0.227
MAR-TRE-0fda4e82-82
0.227
TAT-ENA-80bfd3e5-5
0.225
TAT-ENA-80bfd3e5-15
0.224
TAT-ENA-80bfd3e5-45
0.224
MAT-POS-fa06b69f-7
0.224
MAR-TRE-aca67d11-4
0.223
MAK-UNK-7c9d1431-19
0.223
DOU-UNK-b5326f8f-9
0.221
MAR-TRE-04c86cea-18
0.219
MAR-TRE-3e4e6814-24
0.219
JON-UNI-93996c9d-9
0.218
DAR-DIA-8b715a25-4
0.218
MAR-TRE-fd17a9b8-4
0.218
MAT-POS-b5746674-4
0.217
JON-UNI-93996c9d-1
0.215
MAR-TRE-1c920f6f-53
0.214
MAR-TRE-e86a56b5-8
0.214
MAR-TRE-fd17a9b8-47
0.214
MAR-TRE-b77b7921-48
0.214
ALP-POS-182116e9-2
0.214
DAR-DIA-1a77c53a-7
0.214
UNK-UNK-2ede4078-77
0.212
NIM-UNI-13494739-2
0.212
MAR-TRE-74c6519b-72
0.212
MAR-TRE-d0525fbf-70
0.212
MAR-TRE-aca67d11-3
0.211
MAR-TRE-e86a56b5-12
0.211
ALP-POS-182116e9-3
0.209
MAT-POS-b5746674-92
0.209
MAR-TRE-3159af1a-88
0.209
MAR-TRE-6a44bbf2-99
0.208
MAR-TRE-f5c2d31c-91
0.208
MAR-TRE-14ce9fd6-83
0.208
MAR-TRE-74c6519b-67
0.207
AGN-NEW-95323f67-3
0.207
AGN-NEW-9315dc74-2
0.207
MAR-TRE-74c6519b-82
0.207
MAR-TRE-fd17a9b8-93
0.206
MAR-TRE-fd17a9b8-50
0.206
WIL-UNI-d4749f31-44
0.205
MAR-TRE-b77b7921-31
0.205