Molecular Properties | |
SMILES: | O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1 |
MW: | 234.299 |
Fraction sp3: | 0.54 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 62.22 |
cLogP: | 1.9613 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1213088429 |
ALE-HEI-f28a35b5-9
MED-UNK-e6e8ef8a-1
0.649
ASH-UNK-40b46b30-13
0.544
CHA-KIN-ceadbd93-3
0.531
ZAC-WAB-3baddbb3-1
0.514
ZAC-WAB-d55a3c2e-2
0.514
ALE-HEI-f28a35b5-8
0.508
AAR-POS-d2a4d1df-13
0.500
FRA-FAC-9ed5a63a-1
0.500
ALE-HEI-f28a35b5-9
0.500
MAK-UNK-b2c98f02-5
0.468
JOH-IMS-62aeb97d-1
0.453
MED-UNK-e6e8ef8a-5
0.446
JOH-IMS-62aeb97d-3
0.431
JOH-IMS-62aeb97d-2
0.431
MAK-UNK-ca11b4f7-1
0.421
FRA-FAC-9ed5a63a-4
0.420
MAR-TRE-3e4e6814-93
0.414
MAR-TRE-67513f76-81
0.411
MAR-TRE-2fd8122f-27
0.406
MED-UNK-e6e8ef8a-4
0.406
MAR-TRE-2fd8122f-79
0.406
MAK-UNK-ca11b4f7-2
0.404
MAK-UNK-ca11b4f7-3
0.404
FRA-FAC-9ed5a63a-3
0.403
MED-UNK-e6e8ef8a-3
0.397
JOH-IMS-62aeb97d-5
0.397
LON-WEI-120e5cf5-11
0.394
MAR-TRE-9c797165-24
0.392
MAR-TRE-3e4e6814-62
0.392
MAR-TRE-2fd8122f-44
0.390
MAR-TRE-b77b7921-53
0.390
KEI-TRE-d5e2018a-77
0.390
KEI-TRE-d5e2018a-90
0.388
MAK-UNK-a7b37c5e-1
0.388
MAR-TRE-2fd8122f-81
0.386
MAR-TRE-9c797165-80
0.386
MED-UNK-e6e8ef8a-6
0.382
ALE-HEI-f28a35b5-14
0.381
CHR-SOS-f7373dd1-2
0.380
ALE-HEI-f28a35b5-16
0.379
JOH-IMS-62aeb97d-4
0.379
MAR-TRE-2fd8122f-18
0.378
MAR-TRE-67513f76-32
0.378
KEI-TRE-d5e2018a-81
0.378
KEI-TRE-d5e2018a-17
0.378
KEI-TRE-d5e2018a-99
0.378
AAR-POS-d2a4d1df-11
0.377
FRA-FAC-9ed5a63a-2
0.377
MED-UNK-e6e8ef8a-2
0.377
JAN-GHE-4287bd1a-9
0.377
KEI-TRE-d5e2018a-42
0.373
DAR-DIA-842b4336-9
0.371
CHR-SOS-f7373dd1-5
0.371
MAK-UNK-2c1752f0-4
0.370
MAR-TRE-2fd8122f-69
0.370
ADA-UNI-f8e79267-5
0.370
KEI-TRE-d5e2018a-27
0.368
MAR-TRE-7f7bb9f0-16
0.368
MAK-UNK-c749d764-17
0.368
MAK-UNK-d1e89583-2
0.368
SAD-SAT-689b7d5a-9
0.366
TRY-UNI-714a760b-16
0.366
LON-WEI-b2874fec-25
0.366
MAR-TRE-3e4e6814-54
0.366
MAR-TRE-b77b7921-77
0.366
MAR-TRE-f6f5f473-31
0.366
CHR-SOS-f7373dd1-1
0.365
MAK-UNK-c749d764-13
0.365
MAR-TRE-d0525fbf-90
0.365
JOR-UNI-61e7b1d5-20
0.365
MAR-TRE-2fd8122f-90
0.364
KEI-TRE-d5e2018a-29
0.364
KEI-TRE-d5e2018a-25
0.364
DAR-DIA-842b4336-2
0.364
KEI-TRE-d5e2018a-40
0.364
KEI-TRE-d5e2018a-69
0.364
CHR-SOS-54d5cf3e-1
0.361
PET-SGC-1fc12be1-1
0.361
JOR-UNI-61e7b1d5-18
0.360
MAR-TRE-2fd8122f-97
0.360
BEN-DND-362d364a-12
0.360
NAU-LAT-64f4b287-10
0.360
PET-SGC-d0156db4-1
0.360
PET-SGC-b0f8bd49-1
0.360
DRE-WAB-ae4a693c-1
0.360
MAR-TRE-9d18ae8c-57
0.360
ANT-DIA-3c79be55-5
0.360
ADA-UNI-f8e79267-4
0.360
CHR-SOS-59746812-5
0.360
WIL-UNI-5578df48-2
0.359
ALE-HEI-f28a35b5-15
0.359
MAR-TRE-2fd8122f-13
0.359
MAR-TRE-2fd8122f-72
0.359
KEI-TRE-d5e2018a-55
0.359
AUS-ARG-7cfdce8f-11
0.358
MAR-TRE-7f7bb9f0-82
0.358
MAR-TRE-2fd8122f-96
0.358
MAR-TRE-9c797165-46
0.357
MAK-UNK-a7b37c5e-2
0.357
SAD-SAT-2fd372d1-7
0.357