Molecular Properties | |
SMILES: | O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1 |
MW: | 295.1 |
Fraction sp3: | 0.06 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 80.32 |
cLogP: | 2.88 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated double bonds (2)
Filter44_michael_acceptor2
Ester
vinyl michael acceptor1
AAR-POS-d2a4d1df-11
WIL-UNI-5578df48-23
0.519
DAR-DIA-23aa0b97-14
0.500
WAR-XCH-eb7b662f-6
0.500
WAR-XCH-eb7b662f-7
0.500
JOR-UNI-2fc98d0b-7
0.500
JAN-GHE-83b26c96-19
0.500
AAR-POS-d2a4d1df-11
0.484
WIL-UNI-5578df48-21
0.479
WIL-UNI-5578df48-22
0.473
DAR-DIA-23aa0b97-5
0.472
ANN-UNI-26382800-4
0.472
WAR-XCH-eb7b662f-1
0.472
JOR-UNI-61e7b1d5-2
0.472
MAK-UNK-d1e89583-7
0.451
BAR-COM-21d20d65-4
0.439
WIL-UNI-5578df48-26
0.438
WIL-UNI-5578df48-19
0.436
WAR-XCH-eb7b662f-3
0.429
WIL-UNI-5578df48-29
0.425
WIL-UNI-5578df48-28
0.425
DAR-DIA-23aa0b97-15
0.423
DAR-DIA-842b4336-2
0.423
MAK-UNK-129dcd6f-2
0.422
BAR-COM-21d20d65-9
0.422
DAR-DIA-842b4336-6
0.421
DAR-DIA-842b4336-7
0.419
DAR-DIA-842b4336-8
0.419
WIL-UNI-5578df48-27
0.419
ANN-UNI-26382800-3
0.417
JOH-UNK-14e6adc5-2
0.417
DAR-DIA-842b4336-4
0.417
DAR-DIA-842b4336-1
0.414
BAR-COM-21d20d65-2
0.407
WIL-UNI-5578df48-24
0.405
MAK-UNK-129dcd6f-9
0.405
BAR-COM-21d20d65-8
0.405
WIL-UNI-5578df48-25
0.402
WAR-XCH-eb7b662f-4
0.400
BAR-COM-21d20d65-5
0.400
CHR-SOS-363cfb78-1
0.400
DAR-DIA-842b4336-3
0.397
MAK-UNK-10dfa458-24
0.395
MAK-UNK-30aad1f1-8
0.395
BAR-COM-21d20d65-6
0.395
BAR-COM-21d20d65-3
0.395
WAR-XCH-eb7b662f-5
0.395
WIL-UNI-5578df48-30
0.393
MAK-UNK-d1e89583-4
0.392
MAK-UNK-009ebe36-2
0.391
SAD-SAT-f25ee457-8
0.390
DAR-DIA-842b4336-9
0.390
BAR-COM-21d20d65-7
0.386
BAR-COM-21d20d65-1
0.386
MAK-UNK-129dcd6f-3
0.386
MAK-UNK-30aad1f1-6
0.385
SAD-SAT-cefd50cc-1
0.385
SAD-SAT-135344c3-7
0.382
DAR-DIA-842b4336-5
0.382
WIL-UNI-5578df48-17
0.381
WIL-UNI-5578df48-2
0.380
WAR-XCH-eb7b662f-2
0.380
SAD-SAT-689b7d5a-3
0.380
IAN-BAS-df1706d7-1
0.378
WIL-UNI-5578df48-18
0.376
WIL-UNI-5578df48-15
0.375
MAK-UNK-d1e89583-9
0.375
ALE-HEI-f28a35b5-4
0.368
MAK-UNK-d1e89583-2
0.368
SAD-SAT-689b7d5a-9
0.367
WIL-UNI-5578df48-14
0.366
WIL-UNI-5578df48-32
0.366
MAK-UNK-d1e89583-1
0.365
MAK-UNK-129dcd6f-12
0.365
HUB-UNK-9845d277-3
0.365
FRA-FAC-9ed5a63a-4
0.362
ALE-HEI-f28a35b5-15
0.361
EMI-TUK-a58865cc-1
0.360
SAD-SAT-689b7d5a-8
0.357
MAK-UNK-10dfa458-31
0.356
AHN-SAT-d468bb5b-1
0.356
ALE-HEI-f28a35b5-8
0.355
JIA-UNI-12b1f9ae-1
0.354
MAK-UNK-30aad1f1-12
0.349
MAK-UNK-10dfa458-16
0.349
EMI-TUK-a58865cc-2
0.349
WIL-UNI-5578df48-16
0.348
MAR-TRE-2fd8122f-27
0.347
FRA-FAC-9ed5a63a-3
0.346
EMI-TUK-a58865cc-3
0.345
TRY-UNI-bbd40bb4-4
0.345
MAK-UNK-129dcd6f-5
0.345
MAR-TRE-67513f76-81
0.343
MAR-TRE-9c797165-46
0.342
TAM-UNI-c140e31a-19
0.341
BAR-COM-5694a99d-2
0.341
ALE-MCD-4ac17b19-1
0.341
TRY-UNI-bbd40bb4-3
0.341
MAK-UNK-30aad1f1-7
0.341
MAK-UNK-ca11b4f7-3
0.338
MAK-UNK-ca11b4f7-2
0.338