Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1 |
MW: | 395.467 |
Fraction sp3: | 0.4 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 117.41 |
cLogP: | 2.23278 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
acyclic N-C-N
JOR-UNI-61e7b1d5-23
0.849
JOR-UNI-61e7b1d5-13
0.793
JOR-UNI-61e7b1d5-4
0.784
JOR-UNI-61e7b1d5-15
0.784
JOR-UNI-61e7b1d5-25
0.750
JOR-UNI-61e7b1d5-21
0.656
JOR-UNI-61e7b1d5-29
0.629
JOR-UNI-61e7b1d5-17
0.626
JOR-UNI-61e7b1d5-27
0.622
JOR-UNI-61e7b1d5-31
0.622
JOR-UNI-61e7b1d5-19
0.619
JOR-UNI-61e7b1d5-8
0.613
JOR-UNI-61e7b1d5-11
0.585
JOR-UNI-61e7b1d5-5
0.573
JOR-UNI-2fc98d0b-3
0.500
JOR-UNI-61e7b1d5-22
0.485
JOR-UNI-61e7b1d5-24
0.485
JOR-UNI-61e7b1d5-1
0.453
JOR-UNI-61e7b1d5-12
0.442
JOR-UNI-61e7b1d5-3
0.438
JOR-UNI-61e7b1d5-14
0.438
JOR-UNI-2fc98d0b-13
0.419
JOR-UNI-2fc98d0b-14
0.419
PET-SGC-39d74636-2
0.409
JAN-UNI-2e92c4b1-3
0.409
JOR-UNI-61e7b1d5-9
0.402
JOR-UNI-61e7b1d5-28
0.398
JOR-UNI-61e7b1d5-20
0.396
JOR-UNI-61e7b1d5-26
0.394
JOR-UNI-61e7b1d5-16
0.391
JOR-UNI-2fc98d0b-4
0.387
JOR-UNI-61e7b1d5-30
0.385
JOR-UNI-61e7b1d5-18
0.380
JOR-UNI-61e7b1d5-7
0.375
JOR-UNI-2fc98d0b-1
0.374
JOR-UNI-2fc98d0b-5
0.374
JOR-UNI-2fc98d0b-16
0.368
JOR-UNI-61e7b1d5-10
0.368
JOR-UNI-2fc98d0b-15
0.360
ASH-UNK-40b46b30-9
0.360
DOU-UNK-b5326f8f-19
0.343
JOR-UNI-2fc98d0b-10
0.342
CHR-SOS-363cfb78-1
0.340
ASH-UNK-40b46b30-3
0.340
DUN-NEW-f8ce3686-17
0.339
JOR-UNI-2fc98d0b-8
0.337
JOR-UNI-2fc98d0b-11
0.336
GAB-REV-df64cf17-10
0.336
BEN-DND-362d364a-11
0.333
JOR-UNI-2fc98d0b-6
0.330
WIL-UNI-5578df48-30
0.330
EMI-TUK-a58865cc-4
0.330
EMI-TUK-a58865cc-5
0.330
JOR-UNI-2fc98d0b-12
0.327
PET-SGC-0f1d26ed-1
0.327
MAK-UNK-51bb34f9-2
0.325
MAK-UNK-30aad1f1-6
0.324
JOR-UNI-2fc98d0b-17
0.324
EMI-TUK-a58865cc-7
0.324
ANN-UNI-26382800-5
0.323
WIL-UNI-5578df48-3
0.323
DAR-DIA-23aa0b97-17
0.323
JOR-UNI-61e7b1d5-2
0.323
DAR-DIA-23aa0b97-5
0.323
ANN-UNI-26382800-4
0.323
WAR-XCH-eb7b662f-1
0.323
JOH-UNK-14e6adc5-2
0.323
ANN-UNI-26382800-3
0.323
GAB-REV-df64cf17-17
0.320
MAR-TRE-2fd8122f-69
0.320
MAR-UNI-9d4da90d-6
0.320
MAK-UNK-51bb34f9-3
0.319
SAD-SAT-f25ee457-3
0.316
TRY-UNI-1fd04853-2
0.314
ANT-DIA-3c79be55-5
0.314
WAR-XCH-eb7b662f-2
0.313
MAK-UNK-30aad1f1-1
0.312
MAK-UNK-30aad1f1-7
0.312
JOR-UNI-2fc98d0b-2
0.311
JOR-UNI-2fc98d0b-9
0.311
TRY-UNI-9f475305-1
0.310
MAK-UNK-51bb34f9-1
0.310
MAR-TRE-2fd8122f-30
0.309
NIR-THE-0d6461ce-6
0.308
BAR-COM-5694a99d-1
0.308
NIR-THE-0d6461ce-7
0.308
EMI-TUK-a58865cc-6
0.308
WAR-XCH-6eb0722e-3
0.307
JAN-GHE-fd8d85a5-1
0.307
WIL-UNI-5578df48-4
0.307
DUN-NEW-f8ce3686-16
0.306
WAR-XCH-6eb0722e-1
0.306
SAD-SAT-135344c3-9
0.306
GAB-REV-df64cf17-11
0.306
DAR-DIA-842b4336-9
0.306
BEN-VAN-ed886787-13
0.306
MAK-UNK-30aad1f1-8
0.306
ALE-HEI-f28a35b5-8
0.305
MAK-UNK-30aad1f1-12
0.305
WIL-UNI-5578df48-19
0.304