Molecular Properties | |
SMILES: | COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC |
MW: | 354.13 |
Fraction sp3: | 0.22 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 95.34 |
cLogP: | 1.84 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6077867493 |
MolPort: | MolPort-008-339-456 |
Filter82_pyridinium
MAR-TRE-2fd8122f-100
0.821
MAR-TRE-3e4e6814-61
0.610
MAR-TRE-9c797165-87
0.539
MAR-TRE-4b834d9a-97
0.500
MAR-TRE-3e4e6814-50
0.482
KEI-TRE-d5e2018a-68
0.456
MAR-TRE-2fd8122f-62
0.421
MAR-TRE-d0525fbf-33
0.398
MAR-TRE-3e4e6814-65
0.389
MAR-TRE-9c797165-60
0.387
MAR-TRE-2fd8122f-72
0.387
MAR-TRE-3e4e6814-66
0.385
MAR-TRE-3e4e6814-100
0.385
KEI-TRE-d5e2018a-92
0.379
MAR-TRE-67513f76-81
0.378
MAR-TRE-9c797165-52
0.378
MAR-TRE-74c6519b-58
0.376
ALE-HEI-f28a35b5-14
0.375
MAR-TRE-3e4e6814-41
0.371
JOH-IMS-62aeb97d-5
0.368
MAR-TRE-74c6519b-42
0.368
MAR-TRE-9c797165-21
0.368
MAR-TRE-04c86cea-97
0.367
MAR-TRE-2fd8122f-35
0.365
KEI-TRE-d5e2018a-66
0.361
DAR-DIA-842b4336-11
0.360
MAR-TRE-7f7bb9f0-30
0.359
KEI-TRE-d5e2018a-54
0.357
CHA-MCP-85291e1d-4
0.355
MAR-TRE-67513f76-55
0.354
DUN-NEW-f8ce3686-9
0.353
MAK-UNK-ca11b4f7-1
0.351
KEI-TRE-d5e2018a-26
0.350
KEI-TRE-d5e2018a-67
0.350
MAR-TRE-b77b7921-78
0.350
MAR-TRE-3e4e6814-6
0.347
MAR-TRE-2fd8122f-80
0.347
KEI-TRE-d5e2018a-74
0.344
KEI-TRE-d5e2018a-58
0.343
MAR-TRE-7f7bb9f0-6
0.343
MAR-TRE-4b834d9a-43
0.343
MAR-TRE-fd17a9b8-39
0.343
MAR-TRE-4b834d9a-82
0.343
MAR-TRE-9c797165-31
0.343
SAD-SAT-689b7d5a-7
0.340
MAR-TRE-b77b7921-39
0.340
DAR-DIA-842b4336-10
0.337
MAR-TRE-7f7bb9f0-90
0.337
MAR-TRE-9c797165-57
0.337
MAR-TRE-4b834d9a-96
0.337
MAR-TRE-04c86cea-41
0.337
MAR-TRE-7f7bb9f0-50
0.337
KEI-TRE-d5e2018a-33
0.336
KEI-TRE-d5e2018a-18
0.336
KEI-TRE-d5e2018a-63
0.336
KEI-TRE-d5e2018a-87
0.333
MAR-TRE-67513f76-87
0.333
KEI-TRE-d5e2018a-75
0.330
MAR-TRE-2fd8122f-55
0.330
MAR-TRE-7f7bb9f0-15
0.330
MAR-TRE-2fd8122f-93
0.330
MAR-TRE-7f7bb9f0-82
0.330
MAR-TRE-9c797165-48
0.330
MAR-TRE-2fd8122f-78
0.330
DAR-DIA-842b4336-12
0.330
DAR-DIA-842b4336-13
0.330
MAR-TRE-04c86cea-87
0.328
MAR-TRE-74c6519b-63
0.327
KEI-TRE-d5e2018a-59
0.327
KEI-TRE-d5e2018a-2
0.327
LON-WEI-4d77710c-22
0.327
LON-WEI-5e7d1b3e-22
0.327
KEI-TRE-d5e2018a-44
0.326
SAD-SAT-689b7d5a-8
0.326
MAR-TRE-4b834d9a-31
0.326
MAR-TRE-2fd8122f-37
0.326
DAR-DIA-842b4336-16
0.326
KEI-TRE-d5e2018a-50
0.324
DUN-NEW-f8ce3686-8
0.324
MAR-TRE-04c86cea-96
0.324
KEI-TRE-d5e2018a-53
0.324
MAR-TRE-3e4e6814-79
0.324
AGN-NEW-891393a6-1
0.323
MAR-TRE-3e4e6814-8
0.321
SAN-PRS-52b81272-2
0.321
KEI-TRE-d5e2018a-78
0.321
KEI-TRE-d5e2018a-39
0.321
MAR-TRE-2fd8122f-74
0.321
MAR-TRE-04c86cea-64
0.320
MAR-TRE-67513f76-48
0.320
KEI-TRE-d5e2018a-80
0.320
KEI-TRE-d5e2018a-14
0.320
MAR-TRE-4b834d9a-78
0.319
MAR-TRE-3e4e6814-39
0.319
MAR-TRE-67513f76-93
0.319
MED-UNK-e6e8ef8a-4
0.319
DAR-DIA-23aa0b97-16
0.318
MAK-UNK-a7b37c5e-1
0.318
MAK-UNK-c749d764-17
0.318
MAR-TRE-04c86cea-5
0.318