Molecular Properties | |
SMILES: | O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 |
MW: | 445.401 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 101.22 |
cLogP: | 3.6413 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
DRA-CSI-7ec17797-7
0.805
DRA-CSI-0a78d9ba-13
0.558
DRA-CSI-7ec17797-18
0.558
DRA-CSI-7ec17797-2
0.429
DRA-CSI-7ec17797-15
0.415
DRA-CSI-47e38074-14
0.370
DRA-CSI-13f611db-1
0.343
DRA-CSI-3ab97369-13
0.343
DRA-CSI-7ec17797-3
0.336
DRA-CSI-7ec17797-1
0.336
DRA-CSI-7ec17797-14
0.331
DRA-CSI-7ec17797-10
0.321
GIA-UNK-5ec6c2b8-1
0.314
DRA-CSI-7ec17797-13
0.309
DRA-CSI-7ec17797-12
0.309
DRA-CSI-7ec17797-16
0.302
GIA-UNK-995df016-10
0.301
DRA-CSI-7ec17797-9
0.299
DRA-CSI-0a78d9ba-4
0.280
GIA-UNK-595fac82-2
0.274
MAK-UNK-a7992eb3-8
0.273
GIA-UNK-595fac82-3
0.271
GIA-UNK-995df016-16
0.271
MAK-UNK-a7992eb3-9
0.263
LON-WEI-120e5cf5-19
0.262
LON-WEI-120e5cf5-21
0.262
CLI-UNI-032f7715-3
0.261
JAG-SYN-9c2cd0bd-3
0.260
GIA-UNK-eaadd1d4-1
0.258
JAG-SYN-9c2cd0bd-7
0.255
TRI-UNI-97428359-3
0.254
AAR-POS-fca48359-4
0.252
JAG-SYN-9c2cd0bd-4
0.250
JUL-TUD-06b2044f-58
0.248
LON-WEI-b2874fec-6
0.248
BEN-DND-031a96cc-1
0.248
BEN-DND-031a96cc-3
0.248
MAK-UNK-3d7e3904-2
0.248
MAK-UNK-c97f7c8f-1
0.248
LON-WEI-120e5cf5-15
0.247
MAR-TRE-6a44bbf2-86
0.247
BEN-DND-031a96cc-2
0.245
LON-WEI-120e5cf5-11
0.245
MAK-UNK-c97f7c8f-2
0.243
JAG-SYN-9c2cd0bd-8
0.242
LON-WEI-120e5cf5-13
0.240
MAR-TRE-6a44bbf2-15
0.240
AAR-POS-0daf6b7e-6
0.240
LON-WEI-120e5cf5-10
0.240
LON-WEI-1908424e-11
0.239
DRA-CSI-7ec17797-17
0.237
BEN-DND-6de5dfa0-2
0.236
BEN-DND-09b88bf4-1
0.236
MAK-UNK-3d7e3904-3
0.236
LON-WEI-120e5cf5-16
0.235
GIA-UNK-995df016-15
0.235
DRA-CSI-47e38074-13
0.233
LON-WEI-120e5cf5-7
0.233
LON-WEI-120e5cf5-20
0.232
ZAC-WAB-0847d168-1
0.232
LON-WEI-ff7b210a-9
0.232
MAR-TRE-fd17a9b8-6
0.232
UNK-CYC-68f84b31-4
0.232
SAD-SAT-f0a2747f-2
0.231
RED-RED-10c9212c-1
0.231
LUI-IND-a1be81af-3
0.230
LON-WEI-120e5cf5-12
0.229
SAD-SAT-29425be4-4
0.229
MAK-UNK-a7992eb3-2
0.228
DRA-CSI-0a78d9ba-1
0.228
SAD-SAT-b55127ae-6
0.228
LON-WEI-120e5cf5-2
0.228
BRU-LEF-8bac3ce8-1
0.227
JON-UIO-066ce08b-2
0.227
GIA-UNK-30c7cb75-1
0.227
LON-WEI-120e5cf5-14
0.225
JAG-SYN-9c2cd0bd-14
0.224
AAR-POS-5507155c-2
0.224
LON-WEI-120e5cf5-1
0.224
LON-WEI-120e5cf5-17
0.224
AAR-POS-f650c5f2-4
0.224
LON-WEI-120e5cf5-9
0.224
MAK-UNK-a7992eb3-7
0.223
MAT-POS-ea426761-90
0.223
CLI-UNI-032f7715-1
0.222
DRA-CSI-3ab97369-2
0.221
ALP-POS-c0ee8219-14
0.221
BEN-DND-031a96cc-4
0.221
MAT-POS-e9e99895-13
0.220
BEN-DND-031a96cc-6
0.220
KAD-UNI-877d7bed-11
0.220
DRA-CSI-0a78d9ba-5
0.220
MAT-POS-ea426761-85
0.220
MAR-TRE-67513f76-53
0.219
JON-CHE-41f76505-2
0.219
AAR-POS-0daf6b7e-32
0.219
DRA-CSI-3ab97369-1
0.217
JON-UIO-066ce08b-1
0.216
UNK-UNK-2ede4078-24
0.216
MAK-UNK-987948f6-2
0.215