Molecular Properties | |
SMILES: | COc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1 |
MW: | 463.11 |
Fraction sp3: | 0.04 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 67.91 |
cLogP: | 6.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-d6e5861b-2
0.808
DAR-DIA-d6e5861b-1
0.760
DAR-DIA-d6e5861b-10
0.667
DAR-DIA-d6e5861b-4
0.557
DAR-DIA-d6e5861b-6
0.536
DAR-DIA-d6e5861b-3
0.525
DAR-DIA-d6e5861b-5
0.517
DAR-DIA-5d6f1b43-1
0.376
DAR-DIA-5d6f1b43-11
0.366
DAR-DIA-f6ee7aeb-3
0.364
DAR-DIA-5d6f1b43-3
0.360
DAR-DIA-5d6f1b43-8
0.357
DAR-DIA-5d6f1b43-5
0.355
DAR-DIA-f6ee7aeb-2
0.348
DAR-DIA-d6e5861b-8
0.344
DAR-DIA-5d6f1b43-4
0.342
PET-UNK-94460c07-1
0.336
DAR-DIA-d6e5861b-7
0.333
DAR-DIA-5d6f1b43-7
0.323
UNK-UNK-2ede4078-78
0.319
ALP-UNI-dbb9503d-1
0.316
DAR-DIA-5d6f1b43-13
0.315
DAR-DIA-5d6f1b43-6
0.312
PET-UNK-194f9da3-2
0.311
PET-UNK-94460c07-2
0.308
DAR-DIA-f6ee7aeb-1
0.308
ALP-POS-df536be7-4
0.305
PET-UNK-aa57768f-2
0.305
PET-UNK-aa57768f-8
0.305
ALP-POS-ecbed2ba-16
0.304
PET-UNK-194f9da3-1
0.303
MAT-POS-8695a11f-1
0.302
MAT-POS-d8472c4f-1
0.302
MAT-POS-8695a11f-3
0.302
PET-UNK-5ddd54c7-1
0.301
PET-UNK-5ddd54c7-2
0.300
PET-UNK-3e354a91-1
0.300
VLA-UNK-70dd90ef-2
0.300
EDJ-MED-96f6b92c-1
0.300
ALP-UNI-58319883-1
0.298
PET-UNK-7b413b46-3
0.298
PET-UNK-7b413b46-7
0.298
MAT-UCL-e2ab2224-2
0.297
PET-UNK-e8933450-1
0.297
ALP-POS-ecbed2ba-14
0.296
MAT-POS-3b92565d-2
0.296
RAL-THA-2d450e86-18
0.296
ALP-POS-3b848b35-1
0.296
JOH-MSK-4bb3d434-1
0.295
ALP-UNI-dbb9503d-2
0.295
VLA-UNK-70dd90ef-1
0.295
BEN-DND-d1eb1f41-15
0.294
PET-UNK-4dc48bbe-4
0.293
DAR-DIA-f6ee7aeb-5
0.293
ALP-POS-ecbed2ba-17
0.292
VLA-UNK-5d8210f0-1
0.291
DAR-DIA-0f7b7cd9-4
0.291
PET-UNK-626a1084-1
0.290
EDJ-MED-8bb691af-4
0.290
MAT-POS-c7726e07-5
0.290
LUO-POS-868e8996-11
0.290
MAT-POS-c7726e07-6
0.290
PET-UNK-626a1084-3
0.290
LUO-POS-868e8996-12
0.290
VLA-UCB-1dbca3b4-3
0.289
DAR-DIA-0f7b7cd9-6
0.289
PET-UNK-7b413b46-4
0.289
PET-UNK-7b413b46-8
0.289
DAR-DIA-53551c05-11
0.289
YVE-CNR-7d92d73e-1
0.288
YVE-CNR-132fc2df-1
0.288
EDJ-MED-accc2c4d-1
0.287
MAT-POS-24589f88-14
0.286
PET-UNK-aa57768f-5
0.286
MAT-POS-ddfe83c6-3
0.286
JOH-MSK-4bb3d434-3
0.286
BEN-DND-d1eb1f41-7
0.286
DAR-DIA-b80f1cd7-1
0.286
PET-UNK-aa57768f-11
0.286
PET-UNK-689df078-4
0.286
PET-UNK-14142a25-17
0.285
PET-UNK-14142a25-8
0.285
PET-UNK-aa57768f-3
0.285
PET-UNK-aa57768f-9
0.285
VLA-UNK-c65c1026-4
0.285
MAT-POS-ddfe83c6-2
0.284
JUL-TUD-06b2044f-112
0.283
PET-UNK-7be94445-2
0.283
EDJ-MED-33064c06-15
0.283
ALP-POS-ecbed2ba-6
0.283
DAR-DIA-b80f1cd7-5
0.282
DAR-DIA-b80f1cd7-6
0.282
ALP-POS-fe871b40-4
0.282
PET-UNK-7a31b064-2
0.282
PET-UNK-7b413b46-6
0.282
PET-UNK-7b413b46-2
0.282
VLA-UCB-1dbca3b4-6
0.282
LUO-POS-5857a86a-1
0.282
PET-UNK-eeb64427-2
0.281
ALP-POS-ecbed2ba-3
0.281