Molecular Properties | |
SMILES: | O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1 |
MW: | 320.396 |
Fraction sp3: | 0.37 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 67.77 |
cLogP: | 3.2024 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
CHR-SOS-b301fc01-1
0.743
CHR-SOS-54d5cf3e-6
0.679
CHR-SOS-b301fc01-6
0.675
CHR-SOS-54d5cf3e-7
0.675
CHR-SOS-54d5cf3e-5
0.675
CHR-SOS-b301fc01-4
0.671
CHR-SOS-b301fc01-3
0.667
CHR-SOS-b301fc01-2
0.653
CHR-SOS-54d5cf3e-8
0.650
CHR-SOS-b301fc01-5
0.628
CHR-SOS-54d5cf3e-2
0.560
CHR-SOS-54d5cf3e-4
0.547
CHR-SOS-54d5cf3e-1
0.541
WAR-XCH-e55cba98-10
0.523
CHR-SOS-54d5cf3e-3
0.523
MED-UNK-e6e8ef8a-6
0.474
WAR-XCH-e55cba98-13
0.453
CHR-SOS-f7373dd1-2
0.450
CHR-SOS-59746812-5
0.446
CHR-SOS-f7373dd1-3
0.442
CHR-SOS-59746812-6
0.439
CHR-SOS-f7373dd1-1
0.434
MAR-TRE-2fd8122f-32
0.432
CHR-SOS-f7373dd1-5
0.425
CHR-SOS-f7373dd1-6
0.419
CHR-SOS-70e4c98a-1
0.419
CHR-SOS-59746812-1
0.417
CHR-SOS-59746812-4
0.411
MAR-TRE-7f7bb9f0-46
0.410
CHR-SOS-59746812-2
0.410
CHR-SOS-f7373dd1-4
0.410
PET-SGC-d0156db4-2
0.409
MAR-TRE-f6f5f473-52
0.409
MAR-TRE-04c86cea-81
0.407
CHR-SOS-70e4c98a-3
0.395
CHR-SOS-70e4c98a-8
0.388
MAR-TRE-67513f76-81
0.386
CHR-SOS-59746812-3
0.385
CHR-SOS-70e4c98a-2
0.383
CHR-SOS-70e4c98a-6
0.381
CHR-SOS-e960e883-1
0.379
MAK-UNK-b2c98f02-6
0.379
MAK-UNK-ca11b4f7-1
0.375
JOH-IMS-62aeb97d-5
0.375
MAR-TRE-b77b7921-91
0.375
MAR-TRE-04c86cea-86
0.372
ALE-HEI-f28a35b5-9
0.370
FRA-FAC-9ed5a63a-1
0.370
AAR-POS-d2a4d1df-13
0.370
CHR-SOS-70e4c98a-12
0.367
MAR-TRE-b77b7921-52
0.366
CHR-SOS-70e4c98a-5
0.366
PET-SGC-1fc12be1-1
0.365
ALE-HEI-f28a35b5-14
0.364
MAT-POS-02ae579f-2
0.359
CHR-SOS-e960e883-2
0.358
MAT-POS-13203bf4-1
0.355
SAD-SAT-24589cd1-4
0.354
MED-UNK-e6e8ef8a-4
0.353
CHR-SOS-e960e883-3
0.351
DAR-DIA-842b4336-11
0.349
MED-UNK-e6e8ef8a-5
0.349
CHA-KIN-ceadbd93-5
0.348
CHR-SOS-70e4c98a-11
0.348
CHR-SOS-70e4c98a-4
0.347
MED-UNK-e6e8ef8a-3
0.345
ANN-UNI-26382800-5
0.345
MAR-TRE-b77b7921-53
0.344
KEI-TRE-d5e2018a-77
0.344
BAR-COM-21d20d65-7
0.344
SAN-PRS-52b81272-2
0.342
MAK-UNK-c749d764-27
0.341
BEN-DND-362d364a-11
0.340
CHR-SOS-70e4c98a-9
0.340
MAK-UNK-c749d764-17
0.337
JOH-IMS-62aeb97d-1
0.337
MAR-TRE-9c797165-52
0.337
EDG-MED-0da5ad92-2
0.333
MAK-UNK-a7b37c5e-4
0.333
CHR-SOS-70e4c98a-7
0.333
MAR-TRE-2fd8122f-57
0.333
NAU-LAT-64f4b287-10
0.333
MAR-TRE-3e4e6814-62
0.330
DAR-DIA-842b4336-15
0.330
MAR-TRE-67513f76-73
0.330
KAL-WAB-eb347ebe-1
0.330
DAR-DIA-842b4336-16
0.329
MED-UNK-e6e8ef8a-2
0.329
FRA-FAC-9ed5a63a-2
0.329
MAK-UNK-a7b37c5e-5
0.329
AUS-ARG-7cfdce8f-11
0.329
MAR-TRE-4b834d9a-63
0.327
CHA-MCP-85291e1d-2
0.326
DAR-DIA-842b4336-10
0.325
ALE-HEI-f28a35b5-8
0.325
MAK-UNK-c749d764-13
0.322
MAR-TRE-9c797165-80
0.322
DAR-DIA-842b4336-14
0.322
DAR-DIA-23aa0b97-16
0.321
MAK-UNK-a7b37c5e-1
0.321