Molecular Properties | |
SMILES: | N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1 |
MW: | 300.12 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 125.94 |
cLogP: | 1.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Oxalyl
JOH-UNI-abfda500-5
0.341
ANN-UNI-98d2bf15-3
0.341
MAK-UNK-6ca90168-28
0.295
MAT-POS-590ac91e-26
0.294
MAT-POS-590ac91e-15
0.276
MAK-UNK-6ca90168-29
0.275
HAR-NEW-e34cb1ae-3
0.274
MAT-POS-590ac91e-14
0.270
TRY-UNI-714a760b-10
0.267
MAT-POS-590ac91e-22
0.267
EDG-MED-0da5ad92-4
0.267
ALE-HEI-f28a35b5-6
0.267
EDG-MED-0da5ad92-9
0.267
SAD-SAT-89668ff1-3
0.265
ASH-SAT-43770c7d-9
0.263
TRY-UNI-714a760b-16
0.261
CHA-KIN-ceadbd93-2
0.261
CHA-KIN-ceadbd93-5
0.261
MAK-UNK-7264f48c-1
0.260
MAK-UNK-6ca90168-27
0.260
MAT-POS-590ac91e-18
0.259
MAT-POS-590ac91e-19
0.259
MAT-POS-590ac91e-6
0.259
ERI-UCB-5b47150d-4
0.256
ERI-UCB-5b47150d-6
0.256
MAT-POS-590ac91e-27
0.256
MAR-TRE-f6f5f473-81
0.256
CHA-KIN-ceadbd93-1
0.256
DAR-DIA-6a508060-12
0.253
MAT-POS-590ac91e-23
0.253
JOH-UNI-abfda500-4
0.253
SAD-SAT-cefd50cc-6
0.253
MAT-POS-590ac91e-25
0.250
MAT-POS-590ac91e-24
0.250
PET-SGC-a3e47117-1
0.248
SAD-SAT-cefd50cc-10
0.247
TRY-UNI-2eddb1ff-1
0.247
MAT-POS-590ac91e-21
0.247
MAT-POS-044491d2-5
0.245
MAK-UNK-b2c98f02-2
0.245
GAB-REV-70cc3ca5-19
0.245
JOH-UNI-61f30276-4
0.245
SAD-SAT-89668ff1-5
0.244
PET-SGC-6e7c5dc0-1
0.244
ALP-POS-d054b76b-7
0.243
SAD-SAT-24589cd1-10
0.243
WAR-XCH-b0339bbe-9
0.243
CHA-KIN-ceadbd93-6
0.242
DAR-DIA-0cde14eb-74
0.242
JOH-UNI-abfda500-7
0.242
MAT-POS-590ac91e-5
0.241
TRY-UNI-714a760b-11
0.241
MAT-POS-590ac91e-7
0.241
ALE-HEI-f28a35b5-7
0.241
MAT-POS-044491d2-1
0.240
CHA-KIN-ceadbd93-4
0.240
MAK-UNK-f2409524-20
0.240
SAD-SAT-24589cd1-8
0.240
MAT-POS-590ac91e-28
0.239
FRA-FAC-9ed5a63a-2
0.239
MED-UNK-e6e8ef8a-2
0.239
BEN-DND-93268d01-11
0.239
DAR-DIA-0cde14eb-29
0.239
MAT-POS-e501d84c-1
0.238
MAR-TRE-b77b7921-97
0.237
DAR-DIA-0cde14eb-62
0.237
MAR-TRE-74c6519b-57
0.237
MAK-UNK-6ca90168-23
0.237
MAT-POS-590ac91e-10
0.236
MAK-UNK-f2409524-2
0.235
HAR-NEW-e34cb1ae-4
0.235
SAD-SAT-24589cd1-1
0.235
DAR-DIA-0cde14eb-9
0.235
CHR-SOS-1f323c23-10
0.234
BEN-DND-09b88bf4-6
0.234
SAD-SAT-24589cd1-5
0.234
BEN-DND-6de5dfa0-7
0.234
ALP-POS-95b75b4d-9
0.234
PET-UNK-6da3dcd8-17
0.234
MAK-UNK-748f8b7a-6
0.234
MAK-UNK-f2409524-23
0.234
MAT-POS-590ac91e-8
0.233
ASH-UNK-40b46b30-16
0.232
MAR-TRE-74c6519b-81
0.232
BEN-DND-6de5dfa0-14
0.232
RAL-THA-901e9a10-3
0.231
TRY-UNI-2eddb1ff-6
0.231
PET-UNK-6da3dcd8-7
0.231
CHA-KIN-ceadbd93-3
0.231
EDJ-MED-3c65e9ce-4
0.231
SAD-SAT-7d5528d9-26
0.231
MAK-UNK-f2409524-30
0.230
CHR-SOS-363cfb78-7
0.230
FRA-FAC-9ed5a63a-1
0.230
AAR-POS-d2a4d1df-13
0.230
ALE-HEI-f28a35b5-9
0.230
TRY-UNI-9f475305-1
0.229
RAL-THA-6b94ceba-6
0.229
BEN-DND-6de5dfa0-15
0.229
CHR-SOS-1f323c23-7
0.229