Molecular Properties | |
SMILES: | C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1 |
MW: | 279.1 |
Fraction sp3: | 0.06 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 71.09 |
cLogP: | 2.03 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
beta-keto/anhydride
triple bond
triple_bond
MAR-TRE-67513f76-81
0.627
DAR-DIA-23aa0b97-5
0.500
ANN-UNI-26382800-4
0.500
WAR-XCH-eb7b662f-1
0.500
JOR-UNI-61e7b1d5-2
0.500
MAR-TRE-92684b97-89
0.486
DAR-DIA-23aa0b97-4
0.478
ANN-UNI-26382800-5
0.471
MAK-UNK-ca11b4f7-1
0.466
JOH-IMS-62aeb97d-5
0.466
DAR-DIA-23aa0b97-17
0.431
MAK-UNK-c749d764-17
0.426
ALE-HEI-f28a35b5-14
0.422
EDG-MED-0da5ad92-2
0.420
SAN-PRS-52b81272-2
0.415
SAD-SAT-24589cd1-4
0.409
MAK-UNK-c749d764-27
0.408
MAK-UNK-a7b37c5e-1
0.406
DAR-DIA-23aa0b97-16
0.406
MAK-UNK-a7b37c5e-4
0.403
DAR-DIA-842b4336-14
0.403
MED-UNK-e6e8ef8a-6
0.400
CHR-SOS-363cfb78-1
0.400
CHA-MCP-85291e1d-5
0.400
KEI-TRE-d5e2018a-45
0.397
WAR-XCH-eb7b662f-6
0.397
JOH-UNK-14e6adc5-2
0.397
ANN-UNI-26382800-3
0.397
DAR-DIA-23aa0b97-14
0.397
JAN-GHE-83b26c96-19
0.397
MAK-UNK-a7b37c5e-5
0.397
AUS-ARG-7cfdce8f-11
0.397
WAR-XCH-eb7b662f-7
0.397
JOR-UNI-2fc98d0b-7
0.397
MAK-UNK-30aad1f1-8
0.395
DAR-DIA-842b4336-15
0.392
DAR-DIA-842b4336-10
0.391
MAR-TRE-7f7bb9f0-74
0.389
CHR-SOS-b301fc01-3
0.388
CHA-MCP-85291e1d-2
0.387
MAR-TRE-3e4e6814-50
0.387
AAR-POS-d2a4d1df-13
0.386
FRA-FAC-9ed5a63a-1
0.386
ALE-HEI-f28a35b5-9
0.386
MAR-TRE-7f7bb9f0-56
0.384
MAR-TRE-67513f76-93
0.384
MAR-TRE-2fd8122f-27
0.382
MAK-UNK-d1e89583-1
0.382
MAK-UNK-c749d764-13
0.382
WIL-UNI-5578df48-19
0.382
MAK-UNK-c749d764-14
0.382
MED-UNK-e6e8ef8a-5
0.380
DAR-DIA-842b4336-11
0.380
DAR-DIA-842b4336-12
0.380
ALE-HEI-f28a35b5-5
0.380
DAR-DIA-842b4336-13
0.380
WIL-UNI-5578df48-21
0.380
MAR-TRE-2fd8122f-2
0.380
WAR-XCH-eb7b662f-2
0.378
CHR-SOS-70e4c98a-6
0.378
MAR-TRE-2fd8122f-78
0.378
DAR-DIA-23aa0b97-1
0.378
MAK-UNK-ca11b4f7-2
0.377
MAK-UNK-ca11b4f7-3
0.377
MED-UNK-e6e8ef8a-2
0.375
CHR-SOS-b301fc01-2
0.375
DAR-DIA-842b4336-16
0.375
MAK-UNK-a7b37c5e-2
0.375
MED-UNK-e6e8ef8a-3
0.375
FRA-FAC-9ed5a63a-2
0.375
CHR-SOS-59746812-2
0.373
KAL-WAB-eb347ebe-1
0.373
CHA-MCP-85291e1d-4
0.372
WIL-UNI-5578df48-28
0.372
MAK-UNK-c749d764-23
0.372
MAR-TRE-2fd8122f-37
0.372
MAR-TRE-7f7bb9f0-49
0.370
CHR-SOS-f7373dd1-5
0.370
BAR-COM-21d20d65-7
0.369
DAR-DIA-23aa0b97-18
0.369
CHR-SOS-59746812-6
0.368
CHR-SOS-70e4c98a-8
0.368
MAR-TRE-7f7bb9f0-90
0.368
MAR-TRE-04c86cea-97
0.368
MAK-UNK-30aad1f1-6
0.368
CHA-MCP-85291e1d-1
0.367
KEI-TRE-d5e2018a-7
0.366
MAR-TRE-4b834d9a-16
0.366
GIA-UNK-3f36037a-7
0.365
MED-UNK-e6e8ef8a-4
0.365
CHR-SOS-59746812-1
0.364
MAR-TRE-9c797165-52
0.364
MAK-UNK-30aad1f1-12
0.362
KEI-TRE-d5e2018a-14
0.362
DAR-DIA-23aa0b97-15
0.362
MAR-TRE-3e4e6814-6
0.361
MAR-TRE-d0525fbf-91
0.360
CHR-SOS-f7373dd1-2
0.360
WIL-UNI-5578df48-22
0.360
DAR-DIA-23aa0b97-6
0.360