Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1 |
MW: | 381.44 |
Fraction sp3: | 0.37 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 106.41 |
cLogP: | 2.10828 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
acyclic N-C-N
JOR-UNI-61e7b1d5-13
0.802
JOR-UNI-61e7b1d5-15
0.793
JOR-UNI-61e7b1d5-6
0.784
JOR-UNI-61e7b1d5-23
0.775
JOR-UNI-61e7b1d5-17
0.758
JOR-UNI-61e7b1d5-11
0.687
JOR-UNI-61e7b1d5-29
0.635
JOR-UNI-61e7b1d5-27
0.629
JOR-UNI-61e7b1d5-31
0.629
JOR-UNI-61e7b1d5-8
0.620
JOR-UNI-61e7b1d5-25
0.616
JOR-UNI-61e7b1d5-21
0.611
JOR-UNI-61e7b1d5-19
0.592
JOR-UNI-61e7b1d5-3
0.579
JOR-UNI-2fc98d0b-1
0.505
JOR-UNI-61e7b1d5-16
0.490
JOR-UNI-61e7b1d5-1
0.457
JOR-UNI-61e7b1d5-12
0.447
JOR-UNI-61e7b1d5-10
0.445
JOR-UNI-61e7b1d5-14
0.442
JOR-UNI-61e7b1d5-22
0.434
JOR-UNI-61e7b1d5-5
0.429
JOR-UNI-2fc98d0b-6
0.423
JOR-UNI-61e7b1d5-28
0.402
JOR-UNI-61e7b1d5-26
0.398
SAD-SAT-f25ee457-3
0.391
JOR-UNI-2fc98d0b-4
0.390
JOR-UNI-61e7b1d5-30
0.389
JOR-UNI-2fc98d0b-9
0.384
JOR-UNI-61e7b1d5-24
0.382
JOR-UNI-61e7b1d5-7
0.379
JOR-UNI-61e7b1d5-9
0.379
JOR-UNI-2fc98d0b-5
0.377
JOR-UNI-61e7b1d5-20
0.374
JOR-UNI-2fc98d0b-16
0.371
JOR-UNI-2fc98d0b-14
0.370
JOR-UNI-2fc98d0b-3
0.364
JOR-UNI-61e7b1d5-18
0.358
ANN-UNI-26382800-5
0.354
DAR-DIA-23aa0b97-17
0.354
JOH-UNI-abdb2f0c-2
0.351
KEI-TRE-d5e2018a-13
0.346
JOR-UNI-2fc98d0b-10
0.345
CHR-SOS-363cfb78-1
0.344
JOH-UNK-14e6adc5-2
0.341
ANN-UNI-26382800-3
0.341
MAK-UNK-30aad1f1-7
0.340
GAB-REV-df64cf17-10
0.339
MAK-UNK-30aad1f1-6
0.339
JOR-UNI-2fc98d0b-11
0.339
MAK-UNK-51bb34f9-2
0.339
MAR-TRE-2fd8122f-35
0.339
AGN-NEW-051944a9-4
0.336
SAD-SAT-24589cd1-6
0.330
KEI-TRE-d5e2018a-10
0.330
TRY-UNI-1fd04853-2
0.330
NAU-LAT-445f63e5-6
0.330
PET-SGC-0f1d26ed-1
0.330
ASH-UNK-40b46b30-3
0.330
JOR-UNI-2fc98d0b-15
0.327
JOR-UNI-2fc98d0b-17
0.327
WIL-UNI-5578df48-3
0.327
JOR-UNI-61e7b1d5-2
0.326
WAR-XCH-eb7b662f-1
0.326
ANN-UNI-26382800-4
0.326
DAR-DIA-23aa0b97-5
0.326
ALE-HEI-f28a35b5-14
0.326
KEI-TRE-d5e2018a-53
0.324
MAR-TRE-3e4e6814-92
0.324
GAB-REV-df64cf17-17
0.324
AGN-NEW-051944a9-2
0.323
MAR-TRE-2fd8122f-69
0.323
DAR-DIA-842b4336-9
0.323
MAK-UNK-51bb34f9-3
0.321
JOR-UNI-2fc98d0b-13
0.321
GAB-REV-df64cf17-11
0.321
SAD-SAT-135344c3-1
0.321
KEI-TRE-d5e2018a-36
0.321
EMI-TUK-a58865cc-4
0.320
MAK-UNK-30aad1f1-12
0.320
EMI-TUK-a58865cc-5
0.320
SAD-SAT-24589cd1-4
0.319
MAR-TRE-2fd8122f-55
0.319
KEI-TRE-d5e2018a-52
0.318
JOH-IMS-62aeb97d-5
0.318
WAR-XCH-eb7b662f-2
0.316
DAR-DIA-842b4336-11
0.316
MAK-UNK-30aad1f1-1
0.315
MAR-TRE-67513f76-51
0.315
SAD-SAT-cefd50cc-10
0.314
JOR-UNI-2fc98d0b-2
0.314
JOR-UNI-2fc98d0b-8
0.314
EMI-TUK-a58865cc-7
0.314
DAR-DIA-842b4336-15
0.313
MAR-TRE-04c86cea-41
0.312
KEI-TRE-d5e2018a-61
0.312
MAR-TRE-2fd8122f-88
0.312
MAR-TRE-2fd8122f-94
0.312
ALE-HEI-f28a35b5-16
0.312
JOH-IMS-62aeb97d-4
0.312