Molecular Properties | |
SMILES: | O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21 |
MW: | 328.07 |
Fraction sp3: | 0.19 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 80.05 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-b1ef24dc-11
0.632
MIC-UNK-91acba05-5
0.614
EDJ-MED-92e193ae-2
0.614
ALP-POS-477dc5b7-2
0.614
EDJ-MED-92e193ae-1
0.614
PET-UNK-e274cad4-4
0.611
PET-UNK-b1ef24dc-10
0.607
PET-UNK-b1ef24dc-5
0.602
PET-UNK-e274cad4-9
0.600
PET-UNK-b1ef24dc-13
0.589
BEN-DND-d1eb1f41-10
0.568
MAT-POS-86c60949-2
0.568
PET-UNK-b1ef24dc-21
0.567
PET-UNK-b1ef24dc-12
0.554
BEN-DND-d1eb1f41-5
0.553
DAR-DIA-06c53477-6
0.548
PET-UNK-7f7e354d-2
0.548
DAR-DIA-06c53477-4
0.548
DAR-DIA-06c53477-5
0.548
PET-UNK-b1ef24dc-17
0.548
BEN-DND-d1eb1f41-3
0.545
BEN-DND-d1eb1f41-1
0.537
BEN-DND-d1eb1f41-2
0.531
PET-UNK-b1ef24dc-25
0.515
PET-UNK-b1ef24dc-33
0.515
EDG-MED-fe7487f8-4
0.500
PET-UNK-b1ef24dc-29
0.495
BEN-DND-02317c5c-6
0.464
BEN-DND-f06bfa8e-6
0.449
PET-UNK-b1ef24dc-1
0.433
DAR-DIA-5a24bef0-2
0.422
MAT-POS-e69ad64a-1
0.419
MAR-UCB-6ab2ec87-1
0.418
ALP-UNI-8d415491-3
0.418
ALP-UNI-8d415491-6
0.412
ALP-POS-fe871b40-10
0.412
ALP-UNI-ba800595-2
0.412
EDJ-MED-611d11e7-5
0.412
MAT-POS-ec6d90b7-5
0.412
ALP-UNI-3735e77e-4
0.410
MAT-POS-78e1d523-6
0.410
MAT-POS-f9802937-8
0.410
MAT-POS-f9802937-9
0.410
MAT-POS-78e1d523-5
0.410
EDJ-MED-611d11e7-11
0.410
ALP-UNI-8d415491-4
0.410
ALF-EVA-82cf4849-10
0.410
ERI-UCB-b3e6b0c2-2
0.408
ALF-EVA-82cf4849-9
0.404
ERI-UCB-b3e6b0c2-11
0.404
ALF-EVA-82cf4849-1
0.402
PET-UNK-ab76d8f6-5
0.396
BEN-DND-f06bfa8e-1
0.394
PET-UNK-0df12184-4
0.390
ALF-EVA-82cf4849-2
0.390
ALF-EVA-82cf4849-6
0.390
ALF-EVA-b701bd13-1
0.387
ALF-EVA-b701bd13-2
0.387
ALF-EVA-82cf4849-7
0.387
EDJ-MED-611d11e7-2
0.383
ALP-UNI-8d415491-5
0.383
MAT-POS-96f51285-6
0.383
EDJ-MED-611d11e7-8
0.383
MAT-POS-ec6d90b7-6
0.383
PET-UNK-b1ef24dc-7
0.382
ERI-UCB-b3e6b0c2-16
0.378
ERI-UCB-b3e6b0c2-5
0.377
PET-UNK-c65ea24c-17
0.376
ROB-UNI-322e8f70-2
0.375
ALP-UNI-8d415491-1
0.374
EDJ-MED-ee742daa-2
0.374
PET-UNK-c65ea24c-5
0.373
ALP-UNI-ba800595-1
0.369
ALF-EVA-5b152d2f-3
0.369
ERI-UCB-b3e6b0c2-8
0.366
MIC-UNK-45817b9b-1
0.365
MAT-POS-43c25e9b-1
0.365
MAT-POS-43c25e9b-2
0.365
ALP-POS-ce760d3f-3
0.365
EDJ-MED-a6bd50ad-1
0.365
BEN-DND-4f474d93-2
0.365
ALP-POS-fe871b40-2
0.364
ROB-UNI-611831f5-2
0.362
ALP-POS-fe871b40-6
0.362
JAG-UCB-52b62a6f-13
0.358
ALF-EVA-5b152d2f-1
0.358
PET-UNK-2c6614b6-8
0.358
PET-UNK-b1ef24dc-15
0.358
ALF-EVA-5b152d2f-7
0.358
ALF-EVA-5b152d2f-5
0.358
PET-UNK-c65ea24c-11
0.357
PET-UNK-7279c968-2
0.356
BEN-DND-4f474d93-3
0.356
ALP-POS-477dc5b7-1
0.356
MIC-UNK-91acba05-4
0.356
BEN-DND-4f474d93-1
0.356
ALP-POS-ce760d3f-2
0.356
PET-UNK-e274cad4-2
0.355
DAR-DIA-06c53477-2
0.352
PET-UNK-2c6614b6-9
0.352