Molecular Properties | |
SMILES: | CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O |
MW: | 324.12 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 96.85 |
cLogP: | 1.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2573898052 |
MolPort: | MolPort-002-650-522 |
Filter82_pyridinium
ALE-HEI-f28a35b5-9
MAR-TRE-4b834d9a-27
1.000
MAR-TRE-3e4e6814-100
0.506
MAR-TRE-fd17a9b8-39
0.483
MAR-TRE-4b834d9a-82
0.483
MAR-TRE-74c6519b-79
0.424
MAR-TRE-fd17a9b8-69
0.389
JOH-IMS-62aeb97d-2
0.388
KEI-TRE-d5e2018a-81
0.379
MAR-TRE-3e4e6814-93
0.376
MAR-TRE-74c6519b-68
0.374
LON-WEI-5e7d1b3e-22
0.372
LON-WEI-4d77710c-22
0.372
SWA-SYN-59528602-1
0.369
IND-SYN-35527f5a-1
0.369
IND-SYN-8bc6954a-3
0.369
KEI-TRE-d5e2018a-55
0.363
ADA-UNI-f8e79267-5
0.356
JOH-IMS-62aeb97d-5
0.356
KEI-TRE-d5e2018a-43
0.355
MAK-UNK-c749d764-17
0.354
KEI-TRE-d5e2018a-69
0.352
ADA-UNI-f8e79267-4
0.348
DRE-WAB-ae4a693c-1
0.348
BEN-DND-362d364a-12
0.348
PET-SGC-b0f8bd49-1
0.348
PET-SGC-d0156db4-1
0.348
ALP-POS-ddb41b15-5
0.348
KEI-TRE-d5e2018a-16
0.347
KEI-TRE-d5e2018a-24
0.344
MAK-UNK-ca11b4f7-3
0.342
MAR-TRE-04c86cea-87
0.342
MAR-TRE-66ac689e-91
0.340
MAR-TRE-2fd8122f-79
0.337
MAR-TRE-2fd8122f-90
0.337
MAR-TRE-2fd8122f-51
0.337
MED-UNK-e6e8ef8a-1
0.333
MAR-TRE-2fd8122f-27
0.333
MAK-UNK-c749d764-7
0.333
MAR-TRE-9c797165-21
0.330
MAK-UNK-c749d764-23
0.330
KEI-TRE-d5e2018a-42
0.330
TAM-UNI-c140e31a-19
0.330
DAR-DIA-842b4336-3
0.329
MAR-TRE-67513f76-81
0.329
MAK-UNK-c749d764-30
0.327
MAR-TRE-f6f5f473-31
0.327
LON-WEI-b2874fec-25
0.327
MAR-TRE-2fd8122f-69
0.326
SAN-PRS-52b81272-2
0.325
AAR-POS-d2a4d1df-11
0.325
MAR-TRE-3e4e6814-61
0.323
HUB-UNK-9845d277-3
0.323
ADA-UNI-f8e79267-2
0.323
MAR-TRE-9c797165-52
0.322
MAR-TRE-0fda4e82-3
0.322
MAK-UNK-a7b37c5e-1
0.321
ALE-HEI-f28a35b5-4
0.321
SAD-SAT-24589cd1-4
0.321
MAK-UNK-ca11b4f7-1
0.320
MAR-TRE-2fd8122f-96
0.320
MAR-TRE-fd17a9b8-67
0.320
KEI-TRE-d5e2018a-74
0.319
WIL-UNI-5578df48-18
0.319
ADA-UNI-f8e79267-1
0.319
BAR-COM-5694a99d-4
0.319
KEI-TRE-d5e2018a-17
0.319
KEI-TRE-d5e2018a-99
0.319
MAR-TRE-74c6519b-55
0.319
MAR-TRE-67513f76-32
0.319
KEI-TRE-d5e2018a-60
0.318
DAR-DIA-842b4336-12
0.318
DAR-DIA-842b4336-11
0.318
WIL-UNI-5578df48-21
0.318
MED-UNK-e6e8ef8a-7
0.318
DAR-DIA-842b4336-2
0.317
MAK-UNK-d1e89583-1
0.317
ADA-UNI-f8e79267-11
0.316
MAR-TRE-a3327163-3
0.315
MAR-TRE-4b834d9a-31
0.315
MAR-TRE-74c6519b-54
0.315
KAL-WAB-eb347ebe-1
0.315
MAR-TRE-74c6519b-47
0.315
MAR-TRE-67513f76-73
0.315
MAK-UNK-a7b37c5e-2
0.314
DUN-NEW-f8ce3686-8
0.314
WAR-XCH-eb7b662f-6
0.313
AUS-ARG-7cfdce8f-11
0.313
DAR-DIA-842b4336-4
0.313
MAR-TRE-4b834d9a-97
0.313
MAR-TRE-2fd8122f-88
0.313
MAK-UNK-c749d764-9
0.312
KEI-TRE-d5e2018a-68
0.312
BAR-COM-21d20d65-5
0.312
KEI-TRE-d5e2018a-27
0.312
WIL-UNI-5578df48-26
0.312
MAR-TRE-7f7bb9f0-16
0.312
JIA-UNI-12b1f9ae-1
0.311
MAR-TRE-7f7bb9f0-49
0.310
MAK-UNK-c749d764-27
0.310
MAR-TRE-fd17a9b8-55
0.310