Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1 |
MW: | 394.483 |
Fraction sp3: | 0.4 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 100.42 |
cLogP: | 2.02348 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
acyclic N-C-N
JOR-UNI-61e7b1d5-13
0.802
JOR-UNI-61e7b1d5-4
0.793
JOR-UNI-61e7b1d5-6
0.784
JOR-UNI-61e7b1d5-23
0.775
JOR-UNI-61e7b1d5-29
0.764
JOR-UNI-61e7b1d5-31
0.663
JOR-UNI-61e7b1d5-17
0.649
JOR-UNI-61e7b1d5-27
0.646
JOR-UNI-61e7b1d5-25
0.633
JOR-UNI-61e7b1d5-11
0.621
JOR-UNI-61e7b1d5-8
0.620
JOR-UNI-61e7b1d5-21
0.611
JOR-UNI-61e7b1d5-19
0.592
JOR-UNI-61e7b1d5-14
0.579
JOR-UNI-2fc98d0b-5
0.505
JOR-UNI-61e7b1d5-28
0.500
JOR-UNI-61e7b1d5-1
0.457
JOR-UNI-61e7b1d5-12
0.447
JOR-UNI-61e7b1d5-3
0.442
JOR-UNI-61e7b1d5-22
0.434
JOR-UNI-2fc98d0b-11
0.431
JOR-UNI-61e7b1d5-5
0.429
JOR-UNI-61e7b1d5-30
0.415
JOR-UNI-61e7b1d5-26
0.411
JOR-UNI-61e7b1d5-16
0.407
JOR-UNI-61e7b1d5-10
0.395
JOR-UNI-61e7b1d5-24
0.394
JOR-UNI-2fc98d0b-4
0.390
SAD-SAT-135344c3-9
0.385
JOR-UNI-2fc98d0b-16
0.385
JOR-UNI-61e7b1d5-7
0.379
JOR-UNI-61e7b1d5-9
0.379
JOR-UNI-2fc98d0b-1
0.377
JOR-UNI-61e7b1d5-20
0.374
ALE-HEI-f28a35b5-16
0.371
JOR-UNI-2fc98d0b-14
0.370
JOR-UNI-2fc98d0b-3
0.364
MAR-TRE-9c797165-52
0.361
JOR-UNI-61e7b1d5-18
0.358
JOR-UNI-2fc98d0b-10
0.358
JOR-UNI-2fc98d0b-17
0.352
GAB-REV-df64cf17-17
0.350
EMI-TUK-a58865cc-4
0.347
JOR-UNI-2fc98d0b-6
0.345
CHR-SOS-363cfb78-1
0.344
ASH-UNK-40b46b30-3
0.343
ANN-UNI-26382800-5
0.340
GAB-REV-df64cf17-10
0.339
JOR-UNI-2fc98d0b-15
0.339
JAN-GHE-fd8d85a5-1
0.337
JOR-UNI-2fc98d0b-9
0.336
EMI-TUK-a58865cc-5
0.333
JOR-UNI-2fc98d0b-13
0.333
SAD-SAT-f25ee457-3
0.330
MAR-TRE-d0525fbf-97
0.330
TRY-UNI-1fd04853-2
0.330
PET-SGC-0f1d26ed-1
0.330
MAK-UNK-30aad1f1-6
0.327
JAN-GHE-fd8d85a5-6
0.327
EMI-TUK-a58865cc-7
0.327
WIL-UNI-5578df48-3
0.327
DAR-DIA-23aa0b97-17
0.327
JOR-UNI-61e7b1d5-2
0.326
DAR-DIA-23aa0b97-5
0.326
WAR-XCH-eb7b662f-1
0.326
ANN-UNI-26382800-4
0.326
ANN-UNI-26382800-3
0.326
JOH-UNK-14e6adc5-2
0.326
SAD-SAT-135344c3-7
0.324
PAU-UNI-52c0427f-1
0.324
DAR-DIA-fb20be43-4
0.324
BRU-LEF-ae0885ba-1
0.324
MAK-UNK-51bb34f9-3
0.321
GAB-REV-df64cf17-11
0.321
MAK-UNK-009ebe36-2
0.318
WAR-XCH-eb7b662f-2
0.316
MAK-UNK-51bb34f9-2
0.316
MAK-UNK-30aad1f1-1
0.315
DAR-DIA-842b4336-2
0.315
MAK-UNK-30aad1f1-7
0.315
JOR-UNI-2fc98d0b-8
0.314
JOR-UNI-2fc98d0b-2
0.314
SAD-SAT-cefd50cc-10
0.314
PET-SGC-39d74636-2
0.313
JAN-UNI-2e92c4b1-3
0.313
TRY-UNI-1fd04853-1
0.311
PET-SGC-175e168c-1
0.311
EMI-TUK-a58865cc-6
0.311
JAN-GHE-fd8d85a5-5
0.311
MAR-TRE-2fd8122f-69
0.310
WAR-XCH-6eb0722e-3
0.310
DAR-DIA-842b4336-9
0.309
WAR-XCH-6eb0722e-1
0.309
MAK-UNK-30aad1f1-8
0.308
JAN-GHE-fd8d85a5-4
0.308
MAK-UNK-30aad1f1-12
0.308
WIL-UNI-5578df48-19
0.307
GAB-REV-df64cf17-4
0.306
JOR-UNI-2fc98d0b-12
0.306
JOH-IMS-62aeb97d-2
0.305