Molecular Properties | |
SMILES: | C=CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)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-77cef4f8-2
0.812
BEN-VAN-77cef4f8-4
0.752
BEN-VAN-77cef4f8-6
0.670
BEN-VAN-77cef4f8-1
0.602
BEN-VAN-77cef4f8-3
0.554
BEN-VAN-77cef4f8-11
0.354
SAD-SAT-1f400d17-3
0.353
BEN-VAN-77cef4f8-12
0.351
BEN-VAN-77cef4f8-10
0.333
SAD-SAT-f0a2747f-10
0.330
TRY-UNI-9f475305-9
0.318
SAD-SAT-2ceae68f-10
0.296
MAR-TRE-6a44bbf2-39
0.292
AAR-POS-d2a4d1df-33
0.292
AGN-NEW-cce853d0-3
0.291
AGN-NEW-cce853d0-1
0.291
MAR-TRE-dab8f6ea-28
0.281
JOK-SYG-8934678c-1
0.277
MAR-TRE-7f7bb9f0-61
0.276
IND-SYN-6c8299e8-12
0.276
MAR-TRE-dab8f6ea-49
0.274
SAD-SAT-c989feaa-6
0.274
SAD-SAT-b55127ae-8
0.274
ANT-OPE-3756b28b-1
0.268
AAR-POS-0daf6b7e-20
0.263
MAR-TRE-9c797165-42
0.262
BEN-VAN-77cef4f8-8
0.259
ANT-OPE-e67e7ba0-1
0.258
MAR-TRE-9c797165-96
0.257
BEN-VAN-77cef4f8-9
0.255
MAR-TRE-7f7bb9f0-55
0.254
SAD-SAT-c989feaa-7
0.252
MAR-TRE-dab8f6ea-15
0.252
MAR-TRE-d0525fbf-83
0.252
BAR-COM-0f94fc3d-31
0.248
STU-CHA-128b80be-2
0.244
SID-ELM-8b394441-4
0.243
MAR-TRE-9c797165-49
0.242
BEN-VAN-77cef4f8-7
0.241
BOG-INS-d6bb07dc-1
0.241
MAR-TRE-3e4e6814-63
0.240
BOG-INS-16021dc0-1
0.239
MAR-TRE-67513f76-71
0.239
MAR-TRE-f6f5f473-30
0.238
AHN-SAT-02ef6d10-8
0.236
BEN-DND-362d364a-2
0.235
SEA-TRI-98d2cd42-1
0.235
MAR-TRE-3e4e6814-95
0.234
MAR-TRE-67513f76-54
0.234
MAR-TRE-d0525fbf-93
0.234
BOG-INS-8ebd826b-1
0.233
MAR-TRE-7f7bb9f0-42
0.233
MAR-TRE-3159af1a-90
0.232
MAK-UNK-a7b37c5e-3
0.231
HYO-UNK-1dbfcf16-1
0.230
MAR-TRE-7f7bb9f0-23
0.229
AGN-NEW-cce853d0-2
0.228
MAR-TRE-9c797165-76
0.226
BOG-INS-da52c1c2-1
0.226
ED_-GRI-5b13fbe2-74
0.226
MAR-TRE-7f7bb9f0-48
0.226
SID-ELM-1f105489-6
0.225
MAR-TRE-9c797165-27
0.225
MAK-UNK-d508046f-20
0.224
MED-COV-4280ac29-32
0.224
ED_-GRI-5b13fbe2-66
0.224
SAD-SAT-b55127ae-1
0.223
SIM-DEM-2843056b-5
0.223
LON-WEI-adc59df6-66
0.222
MAK-UNK-d508046f-1
0.222
LON-WEI-adc59df6-33
0.222
SID-ELM-8b394441-3
0.222
BEN-VAN-d8fd1356-29
0.222
MAR-TRE-74c6519b-44
0.221
BAR-COM-0f94fc3d-27
0.221
JOH-UNI-0e1753c1-5
0.221
DAN-LON-a5fc619e-3
0.221
BOG-INS-177e97e6-1
0.221
BEN-VAN-d8fd1356-26
0.220
MAT-POS-e9e99895-2
0.219
MAR-TRE-4b834d9a-29
0.219
FOC-CAS-e3a94da8-2
0.219
MAK-UNK-af83ef51-10
0.218
THO-SYG-f9b2970d-2
0.218
SAD-SAT-c989feaa-1
0.218
KAD-UNI-8a629cb0-12
0.217
MAK-UNK-d508046f-12
0.217
SID-ELM-1f105489-3
0.217
MAT-POS-4e253971-2
0.217
EDG-MED-ba1ac7b9-25
0.217
SAD-SAT-581007d4-8
0.216
UNK-UNK-2ede4078-16
0.216
JUL-TUD-06b2044f-143
0.216
MAK-UNK-8fdbca50-25
0.216
SIM-DEM-2843056b-7
0.215
JAN-GHE-bf40f168-3
0.215
MAK-UNK-d508046f-11
0.215
MAK-UNK-8fdbca50-33
0.214
RAV-REL-e0cd5b56-1
0.214
JON-UNI-bb9dc649-4
0.214