Molecular Properties | |
SMILES: | O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1 |
MW: | 289.11 |
Fraction sp3: | 0.21 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 104.46 |
cLogP: | 1.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-74c6519b-47
0.677
MAR-TRE-d0525fbf-91
0.636
MAR-TRE-67513f76-87
0.542
AUS-ARG-7cfdce8f-11
0.507
MAR-TRE-9c797165-52
0.442
MAR-TRE-67513f76-81
0.435
JOH-IMS-62aeb97d-5
0.422
MAK-UNK-ca11b4f7-1
0.422
SAN-PRS-52b81272-2
0.420
TAM-UNI-c140e31a-10
0.420
MAR-TRE-2fd8122f-95
0.411
ALE-HEI-f28a35b5-14
0.406
DAR-DIA-842b4336-12
0.405
CHR-SOS-70e4c98a-3
0.400
MAR-TRE-2fd8122f-47
0.400
MAR-TRE-2fd8122f-60
0.400
CHR-SOS-70e4c98a-8
0.392
MAK-UNK-c749d764-17
0.392
MAK-UNK-a7b37c5e-1
0.392
CHR-SOS-70e4c98a-6
0.385
MAK-UNK-a7b37c5e-2
0.382
MAR-TRE-67513f76-73
0.380
CHR-SOS-f7373dd1-4
0.380
DAR-DIA-842b4336-10
0.378
MAK-UNK-c749d764-27
0.377
SAD-SAT-24589cd1-4
0.375
MAR-TRE-04c86cea-97
0.375
KEI-TRE-d5e2018a-83
0.374
CHR-SOS-70e4c98a-1
0.373
CHR-SOS-f7373dd1-1
0.370
CHR-SOS-59746812-1
0.370
MAK-UNK-a7b37c5e-4
0.370
MED-UNK-e6e8ef8a-6
0.368
DAR-DIA-842b4336-13
0.368
EDG-MED-0da5ad92-2
0.368
DAR-DIA-842b4336-11
0.368
ALE-HEI-f28a35b5-5
0.368
CHR-SOS-59746812-5
0.366
MAK-UNK-a7b37c5e-5
0.365
MAR-TRE-2fd8122f-72
0.365
DAR-DIA-842b4336-16
0.364
AAR-POS-d2a4d1df-11
0.362
MAR-TRE-9c797165-31
0.362
MAR-TRE-b77b7921-91
0.361
MAK-UNK-c749d764-23
0.361
MAR-TRE-2fd8122f-45
0.360
CHR-SOS-f7373dd1-5
0.359
MAR-TRE-7f7bb9f0-49
0.359
MAR-TRE-04c86cea-31
0.356
FRA-FAC-9ed5a63a-1
0.355
AAR-POS-d2a4d1df-13
0.355
ALE-HEI-f28a35b5-9
0.355
DAR-DIA-23aa0b97-16
0.355
MAR-TRE-67513f76-93
0.354
DAR-DIA-842b4336-14
0.354
MAK-UNK-c749d764-13
0.354
MAK-UNK-c749d764-14
0.354
KEI-TRE-d5e2018a-45
0.353
MAR-TRE-3e4e6814-6
0.352
MED-UNK-e6e8ef8a-5
0.351
MAR-TRE-2fd8122f-78
0.350
CHR-SOS-f7373dd1-2
0.350
MAR-TRE-67513f76-13
0.349
NAU-LAT-64f4b287-10
0.349
MAR-TRE-74c6519b-51
0.349
WIL-UNI-5578df48-2
0.347
FRA-FAC-9ed5a63a-2
0.346
MED-UNK-e6e8ef8a-3
0.346
MED-UNK-e6e8ef8a-2
0.346
KAL-WAB-eb347ebe-1
0.346
MAK-UNK-d1e89583-9
0.346
CHR-SOS-59746812-2
0.346
MAR-TRE-7f7bb9f0-46
0.346
DAR-DIA-842b4336-15
0.346
MAR-TRE-9c797165-94
0.345
MAR-TRE-3e4e6814-67
0.345
MAR-TRE-74c6519b-54
0.345
MAR-TRE-04c86cea-81
0.345
MAR-TRE-3e4e6814-28
0.345
MAR-TRE-2fd8122f-54
0.345
MAK-UNK-ca11b4f7-2
0.343
MAK-UNK-ca11b4f7-3
0.343
MAR-TRE-74c6519b-63
0.343
SAN-PRS-52b81272-3
0.342
MAR-TRE-7f7bb9f0-74
0.342
MAR-TRE-3e4e6814-50
0.341
CHR-SOS-59746812-6
0.341
MAR-TRE-7f7bb9f0-12
0.341
JOH-IMS-62aeb97d-2
0.338
MAR-TRE-7f7bb9f0-56
0.338
MAR-TRE-9c797165-80
0.338
MED-UNK-e6e8ef8a-4
0.338
MAR-TRE-2fd8122f-79
0.338
CHA-MCP-85291e1d-5
0.337
MAR-TRE-2fd8122f-2
0.337
MAR-TRE-f6f5f473-95
0.337
MAR-TRE-b77b7921-52
0.337
MAR-TRE-04c86cea-93
0.337
MAR-TRE-f6f5f473-46
0.337
MAR-TRE-2fd8122f-43
0.337