Molecular Properties | |
SMILES: | COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC |
MW: | 407.13 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 74.92 |
cLogP: | 4.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
trisub_bis_act_olefin
conjugated nitrile group
Acrylonitriles
Activated double bonds (1)
Activated double bonds (2)
Filter85_keto_acrylonitrile
vinyl michael acceptor1
Michael acceptor 6
AAR-POS-d2a4d1df-1
JOH-MR_-42fa5481-4
0.714
JOH-MR_-42fa5481-5
0.609
JOH-MR_-42fa5481-7
0.609
MAT-POS-916a2c5a-1
0.591
NIM-UNI-13494739-3
0.571
TAT-ENA-80bfd3e5-9
0.526
NIM-UNI-13494739-4
0.526
NIM-UNI-13494739-1
0.510
JOH-MR_-42fa5481-2
0.505
JOH-MR_-42fa5481-1
0.505
MAR-LAB-ff9967db-37
0.500
JOH-MR_-42fa5481-10
0.434
MED-COV-4280ac29-30
0.408
JOH-MR_-42fa5481-3
0.396
JOH-MR_-42fa5481-14
0.390
MAR-LAB-ff9967db-36
0.383
JOH-MR_-42fa5481-9
0.382
JOH-MR_-42fa5481-12
0.379
JON-UNI-93996c9d-4
0.368
JOH-MR_-42fa5481-11
0.365
MAR-LAB-efb042c5-4
0.364
JOH-MR_-42fa5481-13
0.362
JON-UNI-93996c9d-6
0.352
JON-UNI-93996c9d-12
0.350
MAR-LAB-efb042c5-3
0.330
NIM-UNI-13494739-9
0.330
JON-UNI-93996c9d-7
0.324
NIM-UNI-13494739-10
0.307
MAR-TRE-e86a56b5-7
0.270
JOH-MR_-42fa5481-8
0.255
UNK-UNK-2ede4078-84
0.248
UNK-UNK-2ede4078-68
0.248
MAR-TRE-e86a56b5-1
0.245
NIM-UNI-13494739-8
0.243
JAR-KUA-8c13982c-11
0.241
JON-UNI-93996c9d-11
0.240
DAR-DIA-8b715a25-6
0.237
UNK-UNK-2ede4078-58
0.237
JAR-KUA-8c13982c-19
0.236
MAT-POS-b5746674-79
0.230
MAR-TRE-4b834d9a-98
0.229
MAR-TRE-14ce9fd6-83
0.228
MAR-TRE-4b834d9a-58
0.228
DAR-DIA-8b715a25-2
0.227
NIM-UNI-13494739-7
0.226
TAT-ENA-80bfd3e5-17
0.226
MAT-POS-b5746674-93
0.226
TAT-ENA-80bfd3e5-46
0.226
MAR-TRE-0fda4e82-82
0.224
MAT-POS-b5746674-89
0.223
NIM-UNI-13494739-6
0.222
MAR-TRE-36bf7dba-44
0.222
MAR-TRE-74c6519b-46
0.222
MAK-UNK-7c9d1431-19
0.221
MAR-TRE-2fd8122f-74
0.220
MAK-UNK-987948f6-15
0.218
MAR-TRE-74c6519b-67
0.217
UNK-UNK-2ede4078-67
0.216
MAR-TRE-d0525fbf-24
0.216
MAR-LAB-efb042c5-1
0.215
MAR-TRE-4b834d9a-68
0.214
JON-UNI-93996c9d-1
0.214
MAR-TRE-1c920f6f-53
0.213
TAT-ENA-80bfd3e5-45
0.212
MAT-POS-fa06b69f-7
0.212
MAT-POS-b5746674-96
0.210
TAT-ENA-80bfd3e5-47
0.208
MAR-TRE-3159af1a-88
0.208
JON-UNI-bb9dc649-20
0.208
JON-UNI-93996c9d-9
0.207
DAR-DIA-8b715a25-4
0.207
MAR-TRE-74c6519b-82
0.207
WIL-UNI-d4749f31-44
0.205
MAT-POS-b5746674-88
0.205
CLI-TLC-bf000c24-1
0.204
MAR-TRE-14ce9fd6-60
0.202
NIM-UNI-13494739-5
0.202
NIM-UNI-13494739-11
0.202
MAR-TRE-6c5ef77a-43
0.202
TAT-ENA-80bfd3e5-15
0.202
WIL-UNI-5578df48-35
0.200
MAR-TRE-e86a56b5-91
0.200
UNK-UNK-2ede4078-94
0.200
MAT-POS-b5746674-92
0.198
MAR-TRE-0fda4e82-63
0.198
LON-WEI-4d77710c-70
0.198
MAR-TRE-aca67d11-4
0.198
LON-WEI-5e7d1b3e-70
0.198
MAK-UNK-10dfa458-26
0.198
MAR-TRE-e86a56b5-13
0.195
MAR-TRE-fd17a9b8-93
0.194
MAR-TRE-3724962b-28
0.194
MAR-TRE-14ce9fd6-32
0.194
MAR-TRE-e86a56b5-33
0.194
MAR-TRE-e86a56b5-82
0.194
MAR-TRE-e86a56b5-8
0.194
MAR-TRE-6a44bbf2-82
0.193
MAR-TRE-e86a56b5-17
0.192
GAB-REV-4a4e2ff3-8
0.192
MAR-TRE-fd17a9b8-2
0.192