Molecular Properties | |
SMILES: | O=C(CC1(C#Cc2cccnn2)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
0.707
CHR-SOS-54d5cf3e-7
0.684
CHR-SOS-b301fc01-7
0.675
CHR-SOS-54d5cf3e-6
0.667
CHR-SOS-b301fc01-2
0.662
CHR-SOS-b301fc01-4
0.658
CHR-SOS-54d5cf3e-8
0.658
CHR-SOS-b301fc01-5
0.658
CHR-SOS-b301fc01-3
0.653
CHR-SOS-54d5cf3e-5
0.642
CHR-SOS-54d5cf3e-2
0.566
CHR-SOS-54d5cf3e-4
0.553
CHR-SOS-54d5cf3e-1
0.548
WAR-XCH-e55cba98-10
0.529
CHR-SOS-54d5cf3e-3
0.529
MED-UNK-e6e8ef8a-6
0.480
CHR-SOS-f7373dd1-2
0.456
CHR-SOS-59746812-5
0.451
CHR-SOS-59746812-6
0.444
WAR-XCH-e55cba98-13
0.442
CHR-SOS-f7373dd1-1
0.439
CHR-SOS-f7373dd1-5
0.430
MAR-TRE-f6f5f473-52
0.430
CHR-SOS-70e4c98a-1
0.424
CHR-SOS-59746812-1
0.422
MAR-TRE-2fd8122f-32
0.420
CHR-SOS-59746812-2
0.415
MAR-TRE-7f7bb9f0-46
0.415
CHR-SOS-f7373dd1-4
0.415
PET-SGC-d0156db4-2
0.414
CHR-SOS-f7373dd1-3
0.414
MAR-TRE-04c86cea-81
0.412
MAR-TRE-04c86cea-86
0.410
CHR-SOS-59746812-4
0.400
CHR-SOS-70e4c98a-3
0.400
MAR-TRE-b77b7921-91
0.395
CHR-SOS-70e4c98a-8
0.393
MAR-TRE-67513f76-81
0.391
CHR-SOS-f7373dd1-6
0.391
MED-UNK-e6e8ef8a-5
0.388
CHR-SOS-70e4c98a-2
0.387
CHR-SOS-70e4c98a-6
0.386
MAR-TRE-b77b7921-52
0.385
CHR-SOS-e960e883-1
0.383
MAK-UNK-b2c98f02-6
0.383
JOH-IMS-62aeb97d-5
0.380
MAK-UNK-ca11b4f7-1
0.380
FRA-FAC-9ed5a63a-1
0.375
AAR-POS-d2a4d1df-13
0.375
ALE-HEI-f28a35b5-9
0.375
CHR-SOS-59746812-3
0.374
MED-UNK-e6e8ef8a-4
0.373
CHR-SOS-70e4c98a-12
0.371
CHR-SOS-70e4c98a-5
0.370
PET-SGC-1fc12be1-1
0.369
ALE-HEI-f28a35b5-14
0.368
CHR-SOS-e960e883-2
0.362
CHR-SOS-e960e883-3
0.355
CHA-KIN-ceadbd93-5
0.352
MAR-TRE-b77b7921-80
0.352
CHR-SOS-70e4c98a-11
0.352
CHR-SOS-70e4c98a-4
0.351
ANN-UNI-26382800-5
0.349
MAT-POS-02ae579f-2
0.348
SAN-PRS-52b81272-2
0.346
MAK-UNK-c749d764-27
0.345
MAR-TRE-74c6519b-81
0.344
MAT-POS-13203bf4-1
0.344
CHR-SOS-70e4c98a-9
0.344
SAD-SAT-24589cd1-4
0.342
MAK-UNK-c749d764-17
0.341
MAK-UNK-a7b37c5e-1
0.341
MAK-UNK-a7b37c5e-4
0.338
ALE-HEI-f28a35b5-5
0.337
EDG-MED-0da5ad92-2
0.337
DAR-DIA-842b4336-11
0.337
MAR-TRE-74c6519b-55
0.337
NAU-LAT-64f4b287-10
0.337
CHR-SOS-70e4c98a-7
0.337
MAR-TRE-7f7bb9f0-8
0.337
BAR-COM-21d20d65-7
0.333
AUS-ARG-7cfdce8f-11
0.333
FRA-FAC-9ed5a63a-2
0.333
MAR-TRE-74c6519b-47
0.333
MAR-TRE-b77b7921-53
0.333
MED-UNK-e6e8ef8a-2
0.333
KEI-TRE-d5e2018a-77
0.333
MAK-UNK-a7b37c5e-5
0.333
DAR-DIA-842b4336-15
0.333
MED-UNK-e6e8ef8a-3
0.333
BEN-DND-362d364a-11
0.330
MAR-TRE-04c86cea-76
0.330
CHA-MCP-85291e1d-2
0.330
MAR-TRE-7f7bb9f0-74
0.329
DAR-DIA-842b4336-10
0.329
MAR-TRE-7f7bb9f0-38
0.327
MAR-TRE-2fd8122f-39
0.326
MAR-TRE-9c797165-52
0.326
MAK-UNK-c749d764-13
0.326
MAR-TRE-7f7bb9f0-56
0.326