Molecular Properties | |
SMILES: | O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1 |
MW: | 300.17 |
Fraction sp3: | 0.53 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 85.59 |
cLogP: | 2.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-008-333-654 |
CHA-KIN-ceadbd93-4
0.627
CHR-SOS-59746812-6
0.600
CHR-SOS-59746812-2
0.563
CHR-SOS-59746812-5
0.562
PET-SGC-d0156db4-2
0.532
CHR-SOS-59746812-1
0.527
MAR-TRE-2fd8122f-32
0.519
MED-UNK-e6e8ef8a-6
0.514
CHR-SOS-59746812-4
0.512
MAR-TRE-04c86cea-81
0.494
CHR-SOS-f7373dd1-2
0.486
CHR-SOS-59746812-3
0.481
MAR-TRE-04c86cea-86
0.474
CHR-SOS-f7373dd1-1
0.468
CHR-SOS-f7373dd1-5
0.459
CHR-SOS-b301fc01-5
0.458
CHR-SOS-70e4c98a-1
0.450
CHR-SOS-f7373dd1-4
0.442
CHR-SOS-f7373dd1-3
0.439
CHR-SOS-b301fc01-2
0.439
CHR-SOS-b301fc01-3
0.434
CHR-SOS-b301fc01-4
0.432
JOH-IMS-62aeb97d-5
0.431
CHR-SOS-b301fc01-6
0.430
PET-SGC-1fc12be1-1
0.429
CHR-SOS-70e4c98a-3
0.425
MAR-TRE-2fd8122f-21
0.424
MAR-TRE-7f7bb9f0-46
0.423
MAR-TRE-67513f76-81
0.422
CHR-SOS-54d5cf3e-2
0.420
MAK-UNK-b2c98f02-6
0.420
CHR-SOS-70e4c98a-8
0.418
CHR-SOS-f7373dd1-6
0.415
CHR-SOS-b301fc01-1
0.414
CHR-SOS-54d5cf3e-7
0.414
CHR-SOS-54d5cf3e-4
0.411
CHR-SOS-70e4c98a-6
0.410
MAK-UNK-ca11b4f7-1
0.409
CHR-SOS-b301fc01-7
0.409
CHR-SOS-70e4c98a-2
0.409
MAR-TRE-b77b7921-52
0.407
CHR-SOS-e960e883-1
0.404
CHR-SOS-54d5cf3e-1
0.404
CHR-SOS-54d5cf3e-6
0.404
MAR-TRE-b77b7921-91
0.402
AAR-POS-d2a4d1df-13
0.400
FRA-FAC-9ed5a63a-1
0.400
ALE-HEI-f28a35b5-9
0.400
CHR-SOS-54d5cf3e-8
0.400
ALE-HEI-f28a35b5-14
0.394
CHR-SOS-54d5cf3e-5
0.391
CHR-SOS-70e4c98a-12
0.391
WAR-XCH-e55cba98-10
0.391
CHR-SOS-54d5cf3e-3
0.391
CHR-SOS-70e4c98a-5
0.391
SAD-SAT-24589cd1-4
0.384
CHR-SOS-e960e883-2
0.382
MAK-UNK-c749d764-17
0.382
MAR-TRE-4b834d9a-63
0.378
DAR-DIA-842b4336-11
0.377
MED-UNK-e6e8ef8a-5
0.377
EDG-MED-0da5ad92-2
0.377
WAR-XCH-e55cba98-13
0.375
CHR-SOS-e960e883-3
0.375
MAK-UNK-ca11b4f7-3
0.373
CHR-SOS-70e4c98a-11
0.372
SAN-PRS-52b81272-2
0.370
CHR-SOS-70e4c98a-4
0.370
KEI-TRE-d5e2018a-77
0.368
MAR-TRE-b77b7921-53
0.368
MAK-UNK-c749d764-27
0.367
DAR-DIA-23aa0b97-16
0.364
CHR-SOS-70e4c98a-9
0.363
MAR-TRE-04c86cea-76
0.363
MED-UNK-e6e8ef8a-4
0.362
MAR-TRE-9c797165-52
0.361
MAK-UNK-a7b37c5e-4
0.360
MAR-TRE-7f7bb9f0-38
0.359
MAR-TRE-2fd8122f-78
0.358
NAU-LAT-64f4b287-10
0.357
MAR-TRE-d0525fbf-64
0.356
MAR-TRE-74c6519b-17
0.356
CHR-SOS-70e4c98a-7
0.356
MAR-TRE-7f7bb9f0-8
0.356
MAK-UNK-a7b37c5e-5
0.355
AUS-ARG-7cfdce8f-11
0.355
FRA-FAC-9ed5a63a-2
0.354
MED-UNK-e6e8ef8a-2
0.354
MED-UNK-e6e8ef8a-3
0.354
MAR-TRE-67513f76-73
0.354
MAR-TRE-9c797165-94
0.353
DAR-DIA-842b4336-10
0.351
MAR-TRE-9c797165-57
0.348
MAR-TRE-74c6519b-81
0.348
MAR-TRE-7f7bb9f0-81
0.348
MAK-UNK-a7b37c5e-1
0.346
MAR-TRE-9c797165-80
0.346
MAR-TRE-67513f76-93
0.346
MAK-UNK-c749d764-13
0.345
MAK-UNK-c749d764-14
0.345