Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2c(-c3ncoc3CC#Cc3cccnc3)cc(C#N)c(Cl)c12 |
MW: | 443.894 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 107.6 |
cLogP: | 4.01578 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
triple bond
MAT-GIT-deadff56-3
0.588
MAT-GIT-deadff56-2
0.358
ASH-UNK-40b46b30-7
0.310
GAB-REV-4a4e2ff3-13
0.305
WAR-XCH-e55cba98-3
0.293
JOH-MEM-4bb7e4cc-1
0.292
DUN-NEW-f8ce3686-12
0.292
MAT-GIT-deadff56-1
0.292
TAM-UNI-c140e31a-3
0.290
TAM-UNI-c140e31a-22
0.289
GAB-REV-4a4e2ff3-5
0.282
NAU-LAT-0543f7f2-3
0.282
NAU-LAT-30527ac5-5
0.282
NAU-LAT-81109c57-7
0.278
TAM-UNI-c140e31a-2
0.278
PET-SGC-1c3a473d-1
0.273
MAK-UNK-be5ffcbc-6
0.270
JOH-MSK-2d8052dc-1
0.270
GAB-REV-4a4e2ff3-21
0.270
JOH-MSK-d60b0211-1
0.270
PAT-UNK-b2d83456-5
0.270
MAK-UNK-10572812-12
0.268
ROB-UNI-b2e39629-7
0.267
MAK-UNK-10572812-13
0.264
NAU-LAT-30527ac5-4
0.261
GAB-REV-4a4e2ff3-7
0.261
DUN-NEW-f8ce3686-21
0.261
NAU-LAT-81109c57-5
0.260
DAR-DIA-caba39e3-5
0.259
SHR-UNK-cde60afe-1
0.259
CHA-MCP-85291e1d-7
0.258
CHA-MCP-85291e1d-1
0.258
DUN-NEW-f8ce3686-6
0.257
JOH-MEM-5e386bbd-8
0.256
BEN-DND-362d364a-8
0.256
ROB-UNI-b2e39629-4
0.256
DAR-DIA-fb20be43-15
0.256
SAN-PRS-3c4a6997-1
0.254
MAR-TRE-c317dd82-56
0.254
DAR-DIA-23aa0b97-2
0.254
DUN-NEW-f8ce3686-8
0.254
WAR-XCH-e55cba98-2
0.254
MAK-UNK-10799360-31
0.254
NIR-THE-c331be7a-3
0.254
ROB-UNI-b2e39629-6
0.252
NIC-BIO-3276ca7f-6
0.252
ALP-POS-02c6a514-33
0.252
DAR-DIA-caba39e3-6
0.250
JOK-SYG-b9f02a42-1
0.250
HAN-NEW-5f56c3bc-4
0.250
NIR-THE-0d6461ce-3
0.250
MAK-UNK-10572812-11
0.248
GAB-REV-4a4e2ff3-1
0.248
GAB-REV-4a4e2ff3-3
0.248
MAK-UNK-51bb34f9-2
0.248
TRY-UNI-1fd04853-6
0.248
TRY-UNI-1fd04853-12
0.248
GAB-REV-4a4e2ff3-11
0.246
DUN-NEW-f8ce3686-24
0.246
MAK-UNK-d1e89583-8
0.246
MAD-FNM-828af174-1
0.245
DAR-DIA-caba39e3-4
0.245
DUN-NEW-f8ce3686-11
0.244
NIC-BIO-3276ca7f-1
0.244
ANT-DIA-3c79be55-1
0.244
SCO-VAN-260d9628-5
0.243
NIR-THE-0d6461ce-2
0.242
PET-SGC-708ec5d8-1
0.242
DAR-DIA-842b4336-6
0.241
PAU-WEI-b9b69149-7
0.241
BEN-VAN-ed886787-11
0.241
SAN-PRS-3c4a6997-2
0.241
WAR-XCH-6eb0722e-1
0.240
ALP-UNI-fe744232-3
0.240
PAU-WEI-b9b69149-9
0.240
ELE-IMP-dfb36048-2
0.240
DUN-NEW-f8ce3686-10
0.240
CAL-AMP-9edebd8f-1
0.240
MAK-UNK-be5ffcbc-9
0.239
GAB-REV-4a4e2ff3-15
0.239
MAK-UNK-ec98eaf6-33
0.239
FRA-DIA-8640f307-3
0.239
GAB-REV-4a4e2ff3-8
0.238
NAU-LAT-81109c57-3
0.238
ROM-UNK-ef52a3c9-4
0.238
DAR-DIA-23aa0b97-1
0.238
PAU-WEI-b9b69149-8
0.238
HAN-NEW-5f56c3bc-2
0.238
GAB-REV-4a4e2ff3-9
0.237
FRA-DIA-8640f307-2
0.237
GAB-REV-4a4e2ff3-19
0.237
JOK-SYG-b9f02a42-2
0.237
ANT-OPE-81f9835f-1
0.237
DAR-DIA-fb20be43-11
0.237
JOK-SYG-302da050-1
0.237
NAU-LAT-f723e322-1
0.237
ANT-DIA-3c79be55-3
0.237
MAK-UNK-be5ffcbc-5
0.237
NAU-LAT-81109c57-6
0.237
JOH-CHE-3504ac3d-2
0.237