Molecular Properties | |
SMILES: | CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1 |
MW: | 303.12 |
Fraction sp3: | 0.4 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 95.52 |
cLogP: | 0.81 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9083233364 |
MAR-TRE-3159af1a-90
0.625
AAR-POS-d2a4d1df-20
0.558
NIC-BIO-25446079-4
0.557
NIC-BIO-25446079-2
0.551
IND-SYN-6c8299e8-5
0.538
IND-SYN-3aa4e743-1
0.538
NIC-BIO-29f4a211-1
0.537
SAD-SAT-f25ee457-5
0.537
NIC-BIO-ec630548-2
0.529
MAR-TRE-3159af1a-37
0.512
NIC-BIO-29f4a211-2
0.500
NIC-BIO-ec630548-1
0.500
NIC-BIO-ec630548-4
0.489
MAR-TRE-3159af1a-70
0.484
NIC-BIO-ec630548-3
0.483
SWA-SYN-6423ea73-10
0.478
SWA-SYN-d2e6fa14-9
0.478
MAK-UNK-de8f6d00-3
0.474
NIC-BIO-f814dd3d-1
0.468
SAD-SAT-f25ee457-10
0.468
MAR-TRE-3159af1a-66
0.467
MAK-UNK-de8f6d00-2
0.465
KAL-WAB-eb347ebe-1
0.463
NIC-BIO-96ee2ca4-1
0.462
MAK-UNK-de8f6d00-8
0.459
NIC-BIO-25446079-3
0.459
NIC-BIO-25446079-1
0.458
SWA-SYN-d2e6fa14-4
0.457
SWA-SYN-6423ea73-4
0.457
MAR-TRE-3159af1a-16
0.454
MAR-TRE-3159af1a-9
0.451
MAR-TRE-3159af1a-8
0.446
MAK-UNK-de8f6d00-7
0.446
MAK-UNK-de8f6d00-5
0.441
MAK-UNK-de8f6d00-1
0.440
SAD-SAT-f25ee457-6
0.440
MAK-UNK-10572812-12
0.438
TAM-UNI-c140e31a-5
0.438
MAK-UNK-de8f6d00-6
0.437
NIC-BIO-96ee2ca4-2
0.436
MAK-UNK-b1917cc8-5
0.434
MAK-UNK-10572812-7
0.432
GAB-FRA-261eb2a6-1
0.430
MAK-UNK-10572812-13
0.430
MAR-TRE-3159af1a-76
0.427
MAR-TRE-3159af1a-41
0.427
TAM-UNI-c140e31a-8
0.424
MAK-UNK-10572812-11
0.421
MAR-TRE-3159af1a-2
0.418
ASH-UNK-40b46b30-18
0.418
DAR-DIA-23aa0b97-2
0.418
TRY-UNI-1fd04853-8
0.414
MAR-TRE-3159af1a-33
0.414
TRY-UNI-1fd04853-7
0.412
MAK-UNK-10572812-10
0.409
ANT-DIA-3c79be55-1
0.409
ZAC-WAB-d55a3c2e-1
0.406
ZAC-WAB-2baeb60f-1
0.406
MAK-UNK-10572812-9
0.406
TRY-UNI-1fd04853-9
0.404
MAK-UNK-10572812-8
0.404
TAM-UNI-c140e31a-4
0.400
MAR-UCB-195bc32d-13
0.400
DAR-DIA-23aa0b97-12
0.398
MAK-UNK-10572812-1
0.396
TRY-UNI-1fd04853-5
0.393
TRY-UNI-1fd04853-11
0.393
TAM-UNI-c140e31a-17
0.392
TAM-UNI-c140e31a-18
0.392
ASH-UNK-40b46b30-14
0.390
MAK-UNK-10572812-2
0.387
MAK-UNK-10572812-6
0.383
TRY-UNI-1fd04853-6
0.380
DAR-DIA-23aa0b97-1
0.380
TRY-UNI-1fd04853-12
0.380
RED-RED-10c9212c-49
0.380
MAR-TRE-3159af1a-84
0.375
TRY-UNI-1fd04853-10
0.372
ANT-DIA-3c79be55-3
0.371
MAR-TRE-3159af1a-74
0.367
MAR-TRE-3159af1a-24
0.365
NAU-LAT-81109c57-7
0.356
ZAC-WAB-86e8bacf-1
0.350
MAR-TRE-3159af1a-75
0.346
NIC-BIO-3276ca7f-1
0.344
NIC-BIO-3276ca7f-4
0.344
PET-SGC-fc67af9f-1
0.339
SID-ELM-1f105489-9
0.333
MAR-TRE-3159af1a-99
0.333
MAR-TRE-3159af1a-1
0.333
SHR-UNK-cde60afe-1
0.327
MAR-TRE-3159af1a-21
0.327
MAR-TRE-3159af1a-44
0.327
MAR-TRE-3159af1a-19
0.327
DOU-UNK-b5326f8f-15
0.325
MAR-UCB-195bc32d-10
0.322
JON-UNI-57097b3f-2
0.322
TAM-UNI-c140e31a-9
0.321
NIC-BIO-3276ca7f-5
0.320
DOU-UNK-b5326f8f-17
0.319