Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccncc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21 |
MW: | 373.04 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 64.11 |
cLogP: | 4.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-3ccb8ef6-1
BEN-DND-34fc7f90-1
0.728
BEN-DND-34fc7f90-6
0.651
BEN-DND-34fc7f90-3
0.611
EDJ-MED-611d11e7-11
0.549
ALP-UNI-8d415491-4
0.549
BEN-DND-4f474d93-2
0.511
ALP-POS-ce760d3f-3
0.511
PET-UNK-f4e47ebd-5
0.510
MAT-POS-ec6d90b7-3
0.510
MAT-POS-a5ef2d74-1
0.510
EDJ-MED-611d11e7-12
0.510
PET-UNK-1e13ef09-6
0.495
PET-UNK-f4e47ebd-13
0.490
ALP-UNI-c3ef0aba-2
0.484
BEN-DND-f2e727cd-4
0.484
PET-UNK-f4e47ebd-9
0.480
PET-UNK-b78139fa-8
0.479
PET-UNK-2c6614b6-8
0.469
BEN-DND-a02b439d-7
0.463
BEN-DND-34fc7f90-7
0.458
BEN-DND-a02b439d-6
0.443
BEN-DND-a02b439d-14
0.443
VLA-UNK-82501c2c-2
0.433
BEN-DND-34fc7f90-4
0.430
ALP-UNI-c3ef0aba-1
0.423
BEN-DND-a02b439d-15
0.416
BEN-DND-34fc7f90-8
0.416
BEN-DND-a02b439d-10
0.413
EDJ-MED-1b5395f9-4
0.406
EDJ-MED-1b5395f9-5
0.406
EDJ-MED-1b5395f9-6
0.406
VLA-UNK-56836b69-4
0.400
FRA-DIA-0fa076fe-2
0.398
MAT-POS-f7918075-5
0.398
BEN-DND-a02b439d-2
0.396
MIC-UNK-8758c41d-2
0.396
ALF-EVA-b701bd13-4
0.394
BEN-DND-a02b439d-1
0.393
BEN-DND-a02b439d-11
0.393
ALP-UNI-8d415491-3
0.390
BEN-DND-34fc7f90-5
0.388
ALF-EVA-b701bd13-1
0.387
ALP-POS-869ac754-1
0.386
RYA-UNI-6d7114fd-1
0.386
RAL-THA-05e671eb-2
0.386
EDJ-MED-611d11e7-5
0.385
ALP-UNI-8d415491-6
0.385
MAT-POS-ec6d90b7-5
0.385
MAT-POS-78e1d523-5
0.382
ROB-UNI-6ee2df8c-1
0.382
MAT-POS-f9802937-8
0.382
ALP-UNI-3735e77e-4
0.382
MAT-POS-78e1d523-6
0.382
MAT-POS-f9802937-9
0.382
EDJ-MED-1b5395f9-2
0.382
BEN-DND-a02b439d-3
0.382
EDJ-MED-1b5395f9-1
0.382
EDJ-MED-1b5395f9-3
0.382
MAR-UCB-6ab2ec87-5
0.376
ALF-EVA-82cf4849-9
0.376
PET-UNK-f4e47ebd-20
0.376
PET-UNK-f4e47ebd-29
0.372
PET-UNK-b566c0b0-6
0.370
MAT-POS-f7918075-2
0.370
MAT-POS-bbbbc21a-2
0.370
EDJ-MED-12c115cc-1
0.370
EDJ-MED-12c115cc-2
0.370
FRA-DIA-0fa076fe-1
0.367
FRA-DIA-c7e803f4-1
0.367
EDJ-MED-ba7e64f2-1
0.365
BEN-DND-c852c98b-4
0.365
BEN-DND-f06bfa8e-6
0.365
JUL-TUD-06b2044f-44
0.364
ALF-EVA-b701bd13-5
0.362
PET-UNK-f4e47ebd-17
0.361
EDJ-MED-611d11e7-10
0.361
ALF-EVA-b701bd13-2
0.361
MAT-POS-a5ef2d74-3
0.361
PET-UNK-f4e47ebd-25
0.360
ALF-EVA-ced740bd-3
0.360
EDJ-MED-611d11e7-6
0.358
MAT-POS-96f51285-5
0.358
PET-UNK-f4e47ebd-6
0.358
MAT-POS-ec6d90b7-7
0.358
JUL-TUD-06b2044f-46
0.358
PET-UNK-b78139fa-17
0.358
MAT-POS-ec6d90b7-6
0.358
EDJ-MED-611d11e7-2
0.358
EDJ-MED-611d11e7-8
0.358
ALP-UNI-8d415491-5
0.358
ALF-EVA-82cf4849-10
0.358
MAT-POS-96f51285-6
0.358
ALP-POS-ce760d3f-2
0.356
MIC-UNK-8758c41d-1
0.356
BEN-DND-4f474d93-1
0.356
BEN-DND-4f474d93-3
0.356
BEN-DND-f06bfa8e-1
0.355
VLA-UNK-8e76d113-1
0.355
VLA-UNK-56836b69-1
0.352
ALP-POS-fe871b40-16
0.352