Molecular Properties | |
SMILES: | C#Cc1cc(F)cc(CN(C(=O)Nc2cccnc2C)c2nccc(C(C)C)n2)n1 |
MW: | 404.449 |
Fraction sp3: | 0.23 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 83.9 |
cLogP: | 4.05752 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
4-halopyridine
triple_bond
AGN-NEW-817c14da-4
0.708
AGN-NEW-817c14da-6
0.505
AGN-NEW-817c14da-2
0.448
AGN-NEW-817c14da-1
0.437
AGN-NEW-fad6815c-2
0.437
AGN-NEW-817c14da-3
0.377
AGN-NEW-fad6815c-1
0.377
CAS-DEP-751a2458-6
0.319
EDG-MED-0da5ad92-14
0.280
AGN-NEW-c197b967-2
0.276
MAR-TRE-be9ff7d2-6
0.269
MAR-TRE-67513f76-66
0.267
MAR-TRE-7f7bb9f0-95
0.264
AGN-NEW-c197b967-1
0.250
AGN-NEW-cce853d0-2
0.250
MAR-TRE-9c797165-35
0.245
AGN-NEW-c7b24fe3-6
0.234
JOR-UNI-61e7b1d5-8
0.231
MAR-TRE-9c797165-92
0.223
SID-ELM-8b394441-1
0.222
MAR-TRE-d0525fbf-98
0.220
MAR-TRE-7f7bb9f0-83
0.220
GAB-REV-4a4e2ff3-11
0.219
JOR-UNI-61e7b1d5-27
0.215
JOR-UNI-61e7b1d5-31
0.215
KEI-TRE-d5e2018a-25
0.214
MAR-TRE-7f7bb9f0-93
0.213
AGN-NEW-c7b24fe3-5
0.213
JOR-UNI-61e7b1d5-25
0.212
BAR-COM-0f94fc3d-27
0.211
SID-ELM-8b394441-2
0.210
BAR-COM-0f94fc3d-31
0.208
JOR-UNI-61e7b1d5-29
0.208
KEI-TRE-d5e2018a-42
0.207
MAK-UNK-129dcd6f-1
0.207
MAR-TRE-67513f76-52
0.206
LON-WEI-adc59df6-56
0.205
SAD-SAT-f25ee457-7
0.205
TAM-UNI-c140e31a-3
0.205
MIC-UNK-bcd487e9-9
0.205
WIL-UNI-1faa9b10-2
0.204
KEI-TRE-d5e2018a-29
0.204
LON-WEI-b8d98729-11
0.203
NAU-LAT-81109c57-7
0.203
JOR-UNI-61e7b1d5-17
0.203
MAR-TRE-9c797165-39
0.202
ASH-UNK-40b46b30-7
0.202
JOR-UNI-61e7b1d5-11
0.201
MAR-TRE-f5c2d31c-67
0.200
AGN-NEW-c7b24fe3-3
0.200
MAR-TRE-67513f76-76
0.200
AAR-POS-0daf6b7e-20
0.200
JOR-UNI-61e7b1d5-19
0.200
MAR-TRE-7f7bb9f0-23
0.200
TAM-UNI-c140e31a-21
0.200
MAR-TRE-2fd8122f-84
0.200
WIL-UNI-1faa9b10-4
0.200
JOR-UNI-61e7b1d5-6
0.198
MIC-UNK-bcd487e9-10
0.198
MAR-TRE-7f7bb9f0-92
0.198
MAR-TRE-f6f5f473-30
0.198
MAR-TRE-3e4e6814-63
0.198
MAR-TRE-a78003aa-98
0.198
MAR-TRE-9c797165-34
0.198
KEI-TRE-d5e2018a-17
0.198
MAR-TRE-7f7bb9f0-49
0.198
JOR-UNI-61e7b1d5-23
0.197
NIM-UNI-310206f0-21
0.197
FRA-DIA-3f9ae552-2
0.197
JOR-UNI-61e7b1d5-22
0.197
MAR-TRE-9c797165-55
0.197
MAR-TRE-0fda4e82-90
0.197
NIM-UNI-310206f0-16
0.195
MAR-TRE-9c797165-49
0.195
MAR-TRE-d0525fbf-94
0.195
MAR-TRE-9c797165-22
0.195
UNK-UNK-2ede4078-16
0.195
BAR-COM-4e090d3a-53
0.195
MAR-TRE-67513f76-100
0.195
BAR-COM-0f94fc3d-46
0.194
ALF-EVA-719172df-5
0.194
LON-WEI-b8d98729-36
0.194
LON-WEI-adc59df6-66
0.194
UNK-CYC-68f84b31-7
0.194
MAR-TRE-7f7bb9f0-30
0.194
JOR-UNI-2fc98d0b-14
0.194
NIM-UNI-310206f0-22
0.194
MAR-TRE-2fd8122f-95
0.194
JOR-UNI-61e7b1d5-7
0.193
BAR-COM-0f94fc3d-39
0.193
AGN-NEW-9d245c51-1
0.193
KEI-TRE-d5e2018a-40
0.193
DAR-DIA-842b4336-21
0.193
LON-WEI-b8d98729-16
0.193
JOR-UNI-61e7b1d5-13
0.192
JOH-IMS-62aeb97d-2
0.192
LON-WEI-b8d98729-13
0.192
LON-WEI-4d77710c-57
0.192
MAT-POS-b5746674-38
0.192
LON-WEI-5e7d1b3e-57
0.192