Molecular Properties | |
SMILES: | O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1 |
MW: | 308.385 |
Fraction sp3: | 0.39 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 70.67 |
cLogP: | 3.1355 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
CHR-SOS-b301fc01-1
0.688
CHR-SOS-54d5cf3e-7
0.688
CHR-SOS-b301fc01-4
0.684
CHR-SOS-b301fc01-7
0.679
CHR-SOS-b301fc01-6
0.667
CHR-SOS-54d5cf3e-8
0.662
CHR-SOS-54d5cf3e-5
0.646
CHR-SOS-b301fc01-2
0.645
CHR-SOS-b301fc01-3
0.636
CHR-SOS-b301fc01-5
0.620
CHR-SOS-54d5cf3e-4
0.576
CHR-SOS-54d5cf3e-2
0.571
MAT-POS-02ae579f-2
0.556
CHR-SOS-54d5cf3e-1
0.553
CHR-SOS-54d5cf3e-3
0.534
WAR-XCH-e55cba98-10
0.534
MED-UNK-e6e8ef8a-6
0.468
CHR-SOS-f7373dd1-2
0.444
CHR-SOS-59746812-5
0.440
CHR-SOS-59746812-6
0.434
WAR-XCH-e55cba98-13
0.433
CHR-SOS-70e4c98a-1
0.430
CHR-SOS-f7373dd1-1
0.429
MAR-TRE-2fd8122f-32
0.427
MAR-TRE-7f7bb9f0-46
0.422
CHR-SOS-f7373dd1-3
0.420
CHR-SOS-f7373dd1-5
0.420
CHR-SOS-59746812-1
0.412
CHR-SOS-70e4c98a-3
0.407
CHR-SOS-59746812-4
0.407
CHR-SOS-f7373dd1-4
0.405
CHR-SOS-59746812-2
0.405
MAR-TRE-f6f5f473-52
0.404
PET-SGC-d0156db4-2
0.404
MAR-TRE-04c86cea-81
0.402
CHR-SOS-70e4c98a-8
0.400
CHR-SOS-f7373dd1-6
0.398
CHR-SOS-70e4c98a-2
0.394
CHR-SOS-70e4c98a-6
0.393
MAR-TRE-b77b7921-91
0.386
CHR-SOS-59746812-3
0.380
MAR-TRE-67513f76-81
0.380
CHR-SOS-70e4c98a-12
0.378
CHR-SOS-70e4c98a-5
0.376
MAR-TRE-b77b7921-52
0.376
CHR-SOS-e960e883-1
0.375
MAK-UNK-b2c98f02-6
0.375
KAL-WAB-eb347ebe-1
0.372
MAK-UNK-ca11b4f7-1
0.370
JOH-IMS-62aeb97d-5
0.370
MAK-UNK-c749d764-27
0.369
MAR-TRE-04c86cea-86
0.368
SAD-SAT-24589cd1-4
0.367
FRA-FAC-9ed5a63a-1
0.366
ALE-HEI-f28a35b5-9
0.366
AAR-POS-d2a4d1df-13
0.366
MAT-POS-13203bf4-1
0.366
DAR-DIA-842b4336-11
0.361
PET-SGC-1fc12be1-1
0.360
ALE-HEI-f28a35b5-14
0.359
CHR-SOS-70e4c98a-11
0.359
MAK-UNK-a7b37c5e-5
0.358
CHR-SOS-70e4c98a-4
0.357
ANN-UNI-26382800-5
0.356
SAN-PRS-52b81272-2
0.354
CHR-SOS-e960e883-2
0.354
CHR-SOS-70e4c98a-9
0.351
MAK-UNK-c749d764-17
0.349
MED-UNK-e6e8ef8a-4
0.349
CHR-SOS-e960e883-3
0.347
MAK-UNK-a7b37c5e-4
0.346
MED-UNK-e6e8ef8a-5
0.345
EDG-MED-0da5ad92-2
0.345
CHA-KIN-ceadbd93-5
0.344
CHR-SOS-70e4c98a-7
0.344
DAR-DIA-842b4336-16
0.341
DAR-DIA-842b4336-15
0.341
MAR-TRE-3e4e6814-62
0.341
KEI-TRE-d5e2018a-77
0.340
MAR-TRE-b77b7921-53
0.340
MAR-TRE-67513f76-97
0.340
DAR-DIA-842b4336-10
0.337
CHA-MCP-85291e1d-2
0.337
MAR-TRE-4b834d9a-63
0.337
MAK-UNK-c749d764-13
0.333
MAK-UNK-a7b37c5e-1
0.333
DAR-DIA-23aa0b97-16
0.333
MAR-TRE-9c797165-52
0.333
DAR-DIA-842b4336-14
0.333
MAR-TRE-2fd8122f-39
0.333
MAR-TRE-7f7bb9f0-8
0.330
MAR-TRE-74c6519b-17
0.330
MAR-TRE-67513f76-13
0.330
MAR-TRE-2fd8122f-60
0.330
DAR-DIA-842b4336-12
0.329
ALE-HEI-f28a35b5-5
0.329
DAR-DIA-842b4336-13
0.329
MAR-TRE-2fd8122f-27
0.329
MAR-TRE-04c86cea-51
0.327
BAR-COM-21d20d65-7
0.327