Molecular Properties | |
SMILES: | O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1 |
MW: | 311.429 |
Fraction sp3: | 0.58 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 54.02 |
cLogP: | 3.1161 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
CHR-SOS-54d5cf3e-4
0.914
CHR-SOS-54d5cf3e-3
0.688
WAR-XCH-e55cba98-10
0.688
CHR-SOS-54d5cf3e-1
0.671
CHR-SOS-54d5cf3e-7
0.585
CHR-SOS-54d5cf3e-8
0.583
CHR-SOS-b301fc01-2
0.582
CHR-SOS-b301fc01-3
0.575
CHR-SOS-54d5cf3e-6
0.571
CHR-SOS-b301fc01-1
0.566
CHR-SOS-b301fc01-6
0.566
CHR-SOS-b301fc01-5
0.561
CHR-SOS-b301fc01-7
0.560
CHR-SOS-b301fc01-4
0.547
CHR-SOS-54d5cf3e-5
0.534
MED-UNK-e6e8ef8a-6
0.487
CHR-SOS-f7373dd1-1
0.446
CHR-SOS-f7373dd1-2
0.444
CHR-SOS-59746812-5
0.440
MAR-TRE-7f7bb9f0-46
0.439
CHR-SOS-59746812-6
0.434
CHR-SOS-f7373dd1-4
0.422
PET-SGC-d0156db4-2
0.420
MAR-TRE-f6f5f473-52
0.420
CHR-SOS-f7373dd1-5
0.420
MAR-TRE-3e4e6814-62
0.419
CHR-SOS-70e4c98a-1
0.414
CHR-SOS-59746812-1
0.412
MAR-TRE-2fd8122f-32
0.411
CHR-SOS-59746812-4
0.407
CHR-SOS-59746812-2
0.405
CHR-SOS-f7373dd1-3
0.404
MAK-UNK-b2c98f02-6
0.404
MAR-TRE-04c86cea-81
0.402
FRA-FAC-9ed5a63a-1
0.400
AAR-POS-d2a4d1df-13
0.400
ALE-HEI-f28a35b5-9
0.400
CHR-SOS-70e4c98a-12
0.392
CHR-SOS-70e4c98a-3
0.391
WAR-XCH-e55cba98-13
0.390
MAR-TRE-b77b7921-91
0.386
KEI-TRE-d5e2018a-77
0.385
MAR-TRE-b77b7921-53
0.385
CHR-SOS-70e4c98a-8
0.384
CHR-SOS-f7373dd1-6
0.382
CHR-SOS-59746812-3
0.380
MAR-TRE-67513f76-81
0.380
CHR-SOS-70e4c98a-2
0.379
MED-UNK-e6e8ef8a-5
0.378
CHR-SOS-70e4c98a-6
0.376
CHR-SOS-70e4c98a-5
0.376
CHR-SOS-e960e883-1
0.375
MAR-TRE-b77b7921-97
0.374
MAR-TRE-74c6519b-17
0.374
MAR-TRE-7f7bb9f0-8
0.372
CHR-SOS-70e4c98a-4
0.371
JOH-IMS-62aeb97d-5
0.370
MAK-UNK-ca11b4f7-1
0.370
MAR-TRE-04c86cea-86
0.368
MAR-TRE-b77b7921-74
0.367
MED-UNK-e6e8ef8a-4
0.365
MAR-TRE-04c86cea-95
0.365
CHR-SOS-70e4c98a-9
0.365
MAR-TRE-2fd8122f-27
0.362
MAR-TRE-b77b7921-52
0.362
PET-SGC-1fc12be1-1
0.360
MAR-TRE-74c6519b-91
0.360
ALE-HEI-f28a35b5-14
0.359
MAR-TRE-b77b7921-80
0.359
CHR-SOS-70e4c98a-7
0.358
FRA-FAC-9ed5a63a-2
0.357
MED-UNK-e6e8ef8a-2
0.357
MED-UNK-e6e8ef8a-3
0.357
ANN-UNI-26382800-5
0.356
MAR-TRE-3e4e6814-67
0.356
CHR-SOS-e960e883-2
0.354
MAR-TRE-b77b7921-77
0.351
SAD-SAT-24589cd1-4
0.350
MAR-TRE-9c797165-47
0.350
MAK-UNK-c749d764-13
0.348
MAR-TRE-9c797165-38
0.347
CHR-SOS-e960e883-3
0.347
MAR-TRE-7f7bb9f0-38
0.347
MED-UNK-e6e8ef8a-7
0.345
NAU-LAT-64f4b287-10
0.344
CHR-SOS-70e4c98a-11
0.344
MAR-TRE-3e4e6814-59
0.344
MAR-TRE-b77b7921-71
0.344
MAK-UNK-a7b37c5e-5
0.341
AUS-ARG-7cfdce8f-11
0.341
MAK-UNK-a7b37c5e-2
0.341
BAR-COM-21d20d65-7
0.340
MAR-TRE-f6f5f473-36
0.340
SAN-PRS-52b81272-2
0.338
ALE-HEI-f28a35b5-8
0.337
MAK-UNK-c749d764-27
0.337
MAR-TRE-74c6519b-81
0.337
MAR-TRE-7f7bb9f0-12
0.337
DAR-DIA-842b4336-14
0.333
MAK-UNK-c749d764-17
0.333