Molecular Properties | |
SMILES: | O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21 |
MW: | 343.05 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 54.02 |
cLogP: | 4.49 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-b1ef24dc-12
0.706
EDJ-MED-92e193ae-2
0.618
MIC-UNK-91acba05-5
0.618
PET-UNK-b1ef24dc-11
0.618
EDJ-MED-92e193ae-1
0.618
ALP-POS-477dc5b7-2
0.618
PET-UNK-7f7e354d-1
0.593
PET-UNK-7f7e354d-3
0.587
BEN-DND-d1eb1f41-10
0.573
MAT-POS-86c60949-2
0.573
PET-UNK-7279c968-3
0.564
PET-UNK-b1ef24dc-10
0.559
BEN-DND-d1eb1f41-3
0.550
PET-UNK-b1ef24dc-9
0.548
BEN-DND-d1eb1f41-5
0.542
DAR-DIA-06c53477-6
0.537
DAR-DIA-06c53477-4
0.537
DAR-DIA-06c53477-5
0.537
PET-UNK-e274cad4-9
0.537
PET-UNK-e274cad4-4
0.531
BEN-DND-d1eb1f41-1
0.526
BEN-DND-d1eb1f41-2
0.520
PET-UNK-7f7e354d-4
0.515
PET-UNK-7f7e354d-6
0.515
PET-UNK-7f7e354d-5
0.500
EDG-MED-fe7487f8-4
0.473
PET-UNK-615ad708-4
0.468
PET-UNK-19e211a9-3
0.468
PET-UNK-615ad708-1
0.468
BEN-DND-02317c5c-6
0.455
BEN-DND-f06bfa8e-6
0.455
JIN-POS-6dc588a4-22
0.440
ALP-UNI-8d415491-3
0.439
EDJ-MED-611d11e7-11
0.430
ALP-UNI-8d415491-4
0.430
MAR-UCB-6ab2ec87-1
0.424
ALF-EVA-b701bd13-2
0.419
ALP-POS-fe871b40-10
0.417
ALP-UNI-ba800595-2
0.417
EDJ-MED-611d11e7-5
0.417
MAT-POS-ec6d90b7-5
0.417
ALP-UNI-8d415491-6
0.417
ALP-UNI-3735e77e-4
0.416
MAT-POS-78e1d523-6
0.416
MAT-POS-f9802937-8
0.416
MAT-POS-f9802937-9
0.416
MAT-POS-78e1d523-5
0.416
ALF-EVA-82cf4849-10
0.415
PET-UNK-f9b7ae87-3
0.415
ERI-UCB-b3e6b0c2-2
0.413
BEN-DND-f06bfa8e-1
0.413
ALF-EVA-82cf4849-9
0.410
ERI-UCB-b3e6b0c2-11
0.410
ALP-UNI-8d415491-1
0.408
PET-UNK-b1ef24dc-16
0.408
ALF-EVA-82cf4849-1
0.408
ALF-EVA-b701bd13-1
0.406
PET-UNK-b1ef24dc-8
0.402
MAT-POS-96f51285-6
0.402
EDJ-MED-611d11e7-8
0.402
MAT-POS-ec6d90b7-6
0.402
ALF-EVA-82cf4849-2
0.396
ALF-EVA-82cf4849-6
0.396
MAT-POS-14f31916-5
0.394
EDJ-MED-ee742daa-2
0.394
PET-UNK-ab76d8f6-6
0.393
ALF-EVA-82cf4849-7
0.393
EDJ-MED-611d11e7-2
0.389
ALP-UNI-8d415491-5
0.389
PET-UNK-b1ef24dc-24
0.388
DAR-DIA-5a24bef0-2
0.387
MAT-POS-e69ad64a-1
0.385
BEN-DND-4f474d93-2
0.385
ALP-POS-ce760d3f-3
0.385
ERI-UCB-b3e6b0c2-16
0.384
PET-UNK-0df12184-5
0.383
MAT-POS-8040981b-1
0.383
MAR-UCB-fd2e172f-24
0.383
ERI-UCB-b3e6b0c2-5
0.383
PET-UNK-c65ea24c-6
0.382
ROB-UNI-322e8f70-2
0.381
PET-UNK-2c6614b6-8
0.377
PET-UNK-c65ea24c-18
0.376
ALP-UNI-ba800595-1
0.375
BEN-DND-4f474d93-1
0.375
BEN-DND-4f474d93-3
0.375
PET-UNK-b1ef24dc-7
0.375
ALP-POS-ce760d3f-2
0.375
MAT-POS-14f31916-1
0.374
PET-UNK-b1ef24dc-20
0.374
MAT-POS-d8472c4f-6
0.374
PET-UNK-f4e47ebd-4
0.373
ERI-UCB-b3e6b0c2-8
0.372
MAT-POS-43c25e9b-1
0.371
MIC-UNK-45817b9b-1
0.371
EDJ-MED-a6bd50ad-1
0.371
PET-UNK-2c6614b6-9
0.371
MAT-POS-43c25e9b-2
0.371
ALP-POS-fe871b40-2
0.370
MAT-POS-14f31916-2
0.370