Molecular Properties | |
SMILES: | O=C(CC1(C#Cc2cc[nH]n2)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-54d5cf3e-8
0.701
CHR-SOS-54d5cf3e-6
0.688
CHR-SOS-b301fc01-6
0.684
CHR-SOS-b301fc01-1
0.684
CHR-SOS-b301fc01-7
0.675
CHR-SOS-b301fc01-2
0.662
CHR-SOS-b301fc01-4
0.658
CHR-SOS-b301fc01-3
0.653
CHR-SOS-54d5cf3e-5
0.642
CHR-SOS-b301fc01-5
0.636
CHR-SOS-54d5cf3e-2
0.585
CHR-SOS-54d5cf3e-4
0.571
CHR-SOS-54d5cf3e-1
0.566
WAR-XCH-e55cba98-10
0.547
CHR-SOS-54d5cf3e-3
0.547
MED-UNK-e6e8ef8a-6
0.480
CHR-SOS-f7373dd1-2
0.456
CHR-SOS-59746812-5
0.451
MAR-TRE-7f7bb9f0-46
0.450
CHR-SOS-59746812-6
0.444
CHR-SOS-70e4c98a-1
0.440
CHR-SOS-f7373dd1-1
0.439
CHR-SOS-f7373dd1-5
0.430
WAR-XCH-e55cba98-13
0.427
CHR-SOS-59746812-1
0.422
MAR-TRE-2fd8122f-32
0.420
CHR-SOS-70e4c98a-3
0.417
CHR-SOS-f7373dd1-4
0.415
CHR-SOS-59746812-2
0.415
MAR-TRE-f6f5f473-52
0.414
CHR-SOS-f7373dd1-3
0.414
PET-SGC-d0156db4-2
0.414
MAR-TRE-b77b7921-91
0.412
MAR-TRE-04c86cea-81
0.412
CHR-SOS-70e4c98a-8
0.410
CHR-SOS-70e4c98a-6
0.402
CHR-SOS-70e4c98a-2
0.402
CHR-SOS-59746812-4
0.400
AAR-POS-d2a4d1df-13
0.392
FRA-FAC-9ed5a63a-1
0.392
ALE-HEI-f28a35b5-9
0.392
MAR-TRE-67513f76-81
0.391
CHR-SOS-f7373dd1-6
0.391
CHR-SOS-70e4c98a-12
0.385
MAR-TRE-b77b7921-52
0.385
CHR-SOS-70e4c98a-5
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
MAR-TRE-04c86cea-86
0.376
CHR-SOS-59746812-3
0.374
PET-SGC-1fc12be1-1
0.369
ALE-HEI-f28a35b5-14
0.368
CHR-SOS-70e4c98a-11
0.367
CHR-SOS-70e4c98a-4
0.365
MAT-POS-02ae579f-2
0.363
CHR-SOS-e960e883-2
0.362
SAD-SAT-24589cd1-4
0.359
CHR-SOS-70e4c98a-9
0.358
MED-UNK-e6e8ef8a-4
0.357
CHR-SOS-e960e883-3
0.355
MED-UNK-e6e8ef8a-5
0.354
MAR-TRE-2fd8122f-68
0.352
CHR-SOS-70e4c98a-7
0.351
AUS-ARG-7cfdce8f-11
0.350
MAK-UNK-a7b37c5e-5
0.350
ANN-UNI-26382800-5
0.349
MAR-TRE-b77b7921-53
0.348
KEI-TRE-d5e2018a-77
0.348
BAR-COM-21d20d65-7
0.347
MAR-TRE-2fd8122f-63
0.347
SAN-PRS-52b81272-2
0.346
MAK-UNK-c749d764-27
0.345
MAT-POS-13203bf4-1
0.344
MAK-UNK-c749d764-17
0.341
JOH-IMS-62aeb97d-1
0.341
MAK-UNK-c749d764-13
0.341
MAR-TRE-2fd8122f-27
0.338
MAK-UNK-a7b37c5e-4
0.338
DAR-DIA-842b4336-11
0.337
EDG-MED-0da5ad92-2
0.337
MED-UNK-e6e8ef8a-1
0.337
CHA-KIN-ceadbd93-5
0.337
NAU-LAT-64f4b287-10
0.337
MAR-TRE-d0525fbf-64
0.337
MAR-TRE-74c6519b-17
0.337
MAR-TRE-b77b7921-80
0.337
MAR-TRE-7f7bb9f0-8
0.337
MAR-TRE-3e4e6814-62
0.333
KAL-WAB-eb347ebe-1
0.333
MAR-TRE-67513f76-73
0.333
FRA-FAC-9ed5a63a-2
0.333
MED-UNK-e6e8ef8a-2
0.333
MED-UNK-e6e8ef8a-3
0.333
DAR-DIA-842b4336-15
0.333
DAR-DIA-842b4336-16
0.333
MAR-TRE-4b834d9a-63
0.330
MAR-TRE-7f7bb9f0-81
0.330
CHA-MCP-85291e1d-2
0.330