Molecular Properties | |
SMILES: | O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1 |
MW: | 340.07 |
Fraction sp3: | 0.06 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 76.88 |
cLogP: | 2.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9086417801 |
Filter82_pyridinium
MAR-TRE-3e4e6814-66
0.786
MAR-TRE-9c797165-60
0.476
MAR-TRE-3e4e6814-61
0.442
MAK-UNK-a7b37c5e-4
0.438
MAR-TRE-9c797165-21
0.435
KEI-TRE-d5e2018a-67
0.427
MAR-TRE-2fd8122f-68
0.424
MAR-TRE-7f7bb9f0-74
0.423
KEI-TRE-d5e2018a-6
0.418
MAR-TRE-2fd8122f-9
0.418
MAR-TRE-7f7bb9f0-84
0.418
JOH-IMS-62aeb97d-5
0.412
MAK-UNK-ca11b4f7-1
0.412
MAR-TRE-4b834d9a-97
0.411
MAR-TRE-67513f76-73
0.407
MAR-TRE-4b834d9a-31
0.405
MAR-TRE-67513f76-81
0.403
DAR-DIA-23aa0b97-16
0.403
MAR-TRE-67513f76-55
0.402
MAR-TRE-9c797165-52
0.398
EDG-MED-0da5ad92-2
0.397
MAR-TRE-2fd8122f-78
0.395
MAR-TRE-7f7bb9f0-50
0.394
KEI-TRE-d5e2018a-74
0.391
MAR-TRE-9c797165-95
0.389
KEI-TRE-d5e2018a-26
0.380
MAR-TRE-2fd8122f-62
0.380
MAR-TRE-b77b7921-52
0.378
MAR-TRE-9c797165-87
0.372
MAR-TRE-b77b7921-91
0.372
MAR-TRE-2fd8122f-54
0.371
MAR-TRE-2fd8122f-100
0.367
MAK-UNK-a7b37c5e-1
0.367
MAR-TRE-4b834d9a-96
0.367
KEI-TRE-d5e2018a-45
0.364
DAR-DIA-23aa0b97-15
0.364
MAR-TRE-f6f5f473-46
0.363
MAR-TRE-4b834d9a-45
0.363
MAR-TRE-2fd8122f-91
0.363
KEI-TRE-d5e2018a-37
0.363
MAR-TRE-2fd8122f-43
0.363
DAR-DIA-842b4336-11
0.362
DAR-DIA-842b4336-13
0.362
NAU-LAT-64f4b287-10
0.360
ALE-HEI-f28a35b5-14
0.360
MAR-TRE-d0525fbf-64
0.360
MAR-TRE-d0525fbf-33
0.358
JIN-POS-6dc588a4-1
0.356
BEN-DND-61647d40-13
0.356
BEN-DND-02317c5c-11
0.356
WIL-UNI-1faa9b10-8
0.356
MAR-TRE-2fd8122f-45
0.356
SAN-PRS-52b81272-2
0.355
MAR-TRE-2fd8122f-63
0.354
KEI-TRE-d5e2018a-85
0.354
KEI-TRE-d5e2018a-68
0.352
TAM-UNI-c140e31a-13
0.351
MAR-TRE-4b834d9a-63
0.351
BEN-DND-362d364a-11
0.351
SAD-SAT-24589cd1-4
0.351
WAR-XCH-eb7b662f-3
0.351
MAR-TRE-b77b7921-78
0.351
KEI-TRE-d5e2018a-62
0.351
DUN-NEW-f8ce3686-8
0.351
CHR-SOS-7098f804-14
0.349
MAR-TRE-74c6519b-58
0.348
MAR-TRE-2fd8122f-49
0.348
MAK-UNK-d1e89583-1
0.346
ALE-HEI-f28a35b5-5
0.346
MED-UNK-e6e8ef8a-6
0.346
MAR-TRE-2fd8122f-72
0.344
MAR-TRE-3e4e6814-100
0.344
TAM-UNI-c140e31a-7
0.344
MAR-TRE-9c797165-31
0.343
BEN-VAN-ed886787-14
0.343
JOR-UNI-2fc98d0b-7
0.342
DAR-DIA-23aa0b97-14
0.342
JAN-GHE-83b26c96-19
0.342
AUS-ARG-7cfdce8f-11
0.342
MAK-UNK-a7b37c5e-5
0.342
WAR-XCH-eb7b662f-7
0.342
DAR-DIA-842b4336-16
0.341
MAK-UNK-a7b37c5e-2
0.341
CHR-SOS-7098f804-11
0.341
MAK-UNK-d1e89583-9
0.341
MAR-TRE-9c797165-94
0.341
MAR-TRE-2fd8122f-37
0.341
MAR-TRE-74c6519b-42
0.341
MAR-TRE-c317dd82-59
0.341
CHR-SOS-7098f804-15
0.341
JOR-UNI-2fc98d0b-5
0.340
TAM-UNI-c140e31a-6
0.340
JOR-UNI-2fc98d0b-11
0.340
DUN-NEW-f8ce3686-4
0.340
KEI-TRE-d5e2018a-60
0.340
MAK-UNK-ca11b4f7-2
0.338
CHR-SOS-7098f804-12
0.338
DAR-DIA-842b4336-10
0.338
ISA-SCH-8e98219b-4
0.338
MAK-UNK-d1e89583-7
0.338