Molecular Properties | |
SMILES: | C=CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1 |
MW: | 437.874 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 63.69 |
cLogP: | 4.0738 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
non_ring_acetal
2-halo pyridine
het-C-het not in ring
α-Halogen substituted N-heterocycles
Filter94_2_halo_pyridine
2-chloropyridine
2-halopyridine
halo-pyridine,_-diazoles_and_-triazoles
BEN-VAN-77cef4f8-3
0.821
BEN-VAN-77cef4f8-4
0.725
BEN-VAN-77cef4f8-5
0.670
BEN-VAN-77cef4f8-1
0.593
BEN-VAN-77cef4f8-2
0.545
BEN-VAN-77cef4f8-11
0.400
BEN-VAN-77cef4f8-10
0.378
BEN-VAN-77cef4f8-12
0.375
TRY-UNI-9f475305-9
0.352
SAD-SAT-f0a2747f-10
0.333
SAD-SAT-1f400d17-3
0.311
BEN-VAN-77cef4f8-8
0.290
AGN-NEW-cce853d0-3
0.282
BAR-COM-0f94fc3d-31
0.281
SAD-SAT-2ceae68f-10
0.276
BEN-VAN-77cef4f8-7
0.271
MAR-TRE-9c797165-96
0.270
BOG-INS-16021dc0-1
0.268
MAR-TRE-7f7bb9f0-61
0.267
BEN-VAN-77cef4f8-9
0.267
MAR-TRE-9c797165-42
0.264
BOG-INS-d6bb07dc-1
0.262
AGN-NEW-cce853d0-1
0.261
MAR-TRE-67513f76-71
0.260
MAR-TRE-67513f76-54
0.256
BOG-INS-da52c1c2-1
0.256
SAD-SAT-b55127ae-8
0.254
SAD-SAT-c989feaa-6
0.254
AAR-POS-0daf6b7e-20
0.253
MAR-TRE-3e4e6814-63
0.252
MAR-TRE-dab8f6ea-28
0.252
BOG-INS-177e97e6-1
0.248
MAR-TRE-6a44bbf2-39
0.248
AAR-POS-d2a4d1df-33
0.248
SEA-TRI-98d2cd42-1
0.246
MAR-TRE-7f7bb9f0-55
0.246
SID-ELM-8b394441-4
0.245
MAR-TRE-d0525fbf-2
0.244
MAR-TRE-7f7bb9f0-71
0.244
MAR-TRE-d0525fbf-89
0.241
ANT-OPE-e67e7ba0-1
0.240
MAR-TRE-04c86cea-9
0.239
MAR-TRE-d0525fbf-21
0.238
MAR-TRE-7f7bb9f0-48
0.237
MAR-TRE-3e4e6814-95
0.236
STU-CHA-128b80be-2
0.236
MAR-TRE-dab8f6ea-49
0.236
RAV-REL-e0cd5b56-1
0.236
MAR-TRE-d0525fbf-93
0.236
IND-SYN-6c8299e8-12
0.235
MAR-TRE-9c797165-49
0.235
BOG-INS-8ebd826b-1
0.235
ED_-GRI-5b13fbe2-74
0.235
MAR-TRE-7f7bb9f0-42
0.234
LON-WEI-b2874fec-8
0.234
MAR-TRE-7f7bb9f0-65
0.234
MAK-UNK-a7b37c5e-3
0.234
SAD-SAT-c989feaa-7
0.233
JOH-UNI-1b27fa5e-5
0.233
MAR-TRE-b77b7921-20
0.231
MAR-TRE-7f7bb9f0-23
0.231
SEA-TRI-078a8df3-1
0.230
MAR-TRE-4b834d9a-76
0.229
MAR-TRE-d0525fbf-5
0.228
MAR-TRE-9c797165-76
0.228
MAR-TRE-67513f76-15
0.228
MAR-TRE-b77b7921-27
0.227
SID-ELM-1f105489-6
0.227
MAR-TRE-9c797165-27
0.227
ANT-OPE-3756b28b-1
0.226
MED-COV-4280ac29-32
0.226
MAK-UNK-d508046f-20
0.226
MAR-TRE-3e4e6814-25
0.226
JOH-UNI-ea72002d-8
0.225
JON-UIO-066ce08b-4
0.225
SAD-SAT-b55127ae-1
0.225
ED_-GRI-5b13fbe2-66
0.225
MAR-TRE-d0525fbf-83
0.225
MAR-TRE-d0525fbf-44
0.225
MAR-TRE-7f7bb9f0-1
0.225
SID-ELM-8b394441-3
0.224
JOK-SYG-8934678c-1
0.224
MAR-TRE-3159af1a-90
0.224
MAR-TRE-d0525fbf-12
0.224
MAR-TRE-4b834d9a-1
0.224
MAR-TRE-3e4e6814-19
0.224
MAR-TRE-3e4e6814-37
0.224
BAR-COM-0f94fc3d-27
0.223
MAK-UNK-10dfa458-12
0.223
MAR-TRE-67513f76-56
0.223
MAR-TRE-74c6519b-44
0.223
MAR-TRE-d0525fbf-3
0.222
MAR-TRE-3e4e6814-20
0.222
MAK-UNK-8be7dca9-6
0.222
NAU-LAT-b7d8c353-8
0.222
MAR-UCB-fd2e172f-40
0.222
MAR-TRE-4b834d9a-35
0.221
MAR-TRE-67513f76-76
0.221
JUL-TUD-06b2044f-126
0.221
MAR-TRE-74c6519b-16
0.221