Molecular Properties | |
SMILES: | O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1 |
MW: | 300.12 |
Fraction sp3: | 0.2 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 104.21 |
cLogP: | 1.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-74c6519b-47
0.776
MAR-TRE-9c797165-8
0.636
AUS-ARG-7cfdce8f-11
0.508
SAN-PRS-52b81272-2
0.484
MAR-TRE-67513f76-81
0.482
SAD-SAT-24589cd1-4
0.476
MAK-UNK-c749d764-17
0.470
JOH-IMS-62aeb97d-5
0.466
MAK-UNK-ca11b4f7-1
0.466
MAR-TRE-9c797165-52
0.458
CHR-SOS-59746812-2
0.451
ALE-HEI-f28a35b5-14
0.444
CHR-SOS-59746812-6
0.444
DAR-DIA-842b4336-10
0.433
MAK-UNK-c749d764-27
0.429
DAR-DIA-23aa0b97-16
0.426
MAK-UNK-a7b37c5e-1
0.426
MAK-UNK-a7b37c5e-4
0.424
EDG-MED-0da5ad92-2
0.420
CHR-SOS-59746812-1
0.419
MAK-UNK-c749d764-14
0.419
MAK-UNK-c749d764-13
0.419
MAK-UNK-a7b37c5e-5
0.418
TAM-UNI-c140e31a-10
0.416
MED-UNK-e6e8ef8a-3
0.414
MAK-UNK-a7b37c5e-2
0.414
CHR-SOS-59746812-5
0.413
MAR-TRE-2fd8122f-47
0.412
DAR-DIA-23aa0b97-17
0.411
CHR-SOS-f7373dd1-5
0.408
MAK-UNK-c749d764-23
0.408
AAR-POS-d2a4d1df-13
0.406
ALE-HEI-f28a35b5-9
0.406
FRA-FAC-9ed5a63a-1
0.406
MAR-TRE-04c86cea-97
0.405
MED-UNK-e6e8ef8a-6
0.400
DAR-DIA-842b4336-11
0.400
DAR-DIA-842b4336-12
0.400
CHR-SOS-70e4c98a-6
0.397
CHR-SOS-f7373dd1-2
0.397
CHR-SOS-70e4c98a-3
0.395
FRA-FAC-9ed5a63a-2
0.394
MED-UNK-e6e8ef8a-2
0.394
ANN-UNI-26382800-5
0.392
CHR-SOS-f7373dd1-4
0.392
MAR-TRE-7f7bb9f0-49
0.389
MAR-TRE-2fd8122f-45
0.388
CHA-MCP-85291e1d-2
0.387
CHR-SOS-70e4c98a-8
0.387
MAR-TRE-67513f76-93
0.384
CHR-SOS-f7373dd1-1
0.382
CHA-MCP-85291e1d-5
0.382
MED-UNK-e6e8ef8a-5
0.380
DAR-DIA-842b4336-13
0.380
ALE-HEI-f28a35b5-5
0.380
ALE-HEI-f28a35b5-15
0.379
DAR-DIA-23aa0b97-6
0.378
MAR-TRE-3e4e6814-6
0.378
MAR-TRE-f6f5f473-95
0.378
MAK-UNK-ca11b4f7-2
0.377
MAK-UNK-ca11b4f7-3
0.377
MAR-TRE-2fd8122f-60
0.377
AAR-POS-d2a4d1df-11
0.375
DAR-DIA-842b4336-16
0.375
MAR-TRE-67513f76-73
0.373
KAL-WAB-eb347ebe-1
0.373
MAR-TRE-7f7bb9f0-46
0.373
MAR-TRE-9c797165-94
0.372
CHA-MCP-85291e1d-4
0.372
MAR-TRE-7f7bb9f0-74
0.370
MAR-TRE-67513f76-97
0.369
MAR-TRE-3e4e6814-50
0.368
CHA-MCP-85291e1d-1
0.367
CHR-SOS-70e4c98a-1
0.367
MAR-TRE-7f7bb9f0-56
0.365
MED-UNK-e6e8ef8a-4
0.365
DAR-DIA-842b4336-14
0.365
MAR-TRE-2fd8122f-79
0.365
MAR-TRE-67513f76-87
0.364
KEI-TRE-d5e2018a-45
0.362
MAK-UNK-d1e89583-1
0.362
DAR-DIA-23aa0b97-15
0.362
DAR-DIA-842b4336-7
0.361
MAK-UNK-b2c98f02-6
0.360
MAR-TRE-2fd8122f-78
0.360
MAR-TRE-2fd8122f-57
0.360
MAR-TRE-67513f76-13
0.359
MAR-TRE-74c6519b-55
0.359
MAR-TRE-74c6519b-91
0.359
NAU-LAT-64f4b287-10
0.359
WIL-UNI-5578df48-2
0.358
MAR-TRE-9c797165-12
0.358
PET-SGC-d0156db4-2
0.358
WIL-UNI-5578df48-3
0.355
WIL-UNI-5578df48-15
0.355
DAR-DIA-842b4336-15
0.355
MAR-TRE-3e4e6814-67
0.354
MAR-TRE-74c6519b-54
0.354
MAR-TRE-b77b7921-91
0.354
SAN-PRS-52b81272-3
0.353