Molecular Properties | |
SMILES: | O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21 |
MW: | 343.11 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 63.25 |
cLogP: | 3.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-06c53477-4
0.701
DAR-DIA-06c53477-6
0.701
DAR-DIA-06c53477-5
0.701
BEN-DND-d1eb1f41-1
0.685
BEN-DND-d1eb1f41-2
0.656
BEN-DND-c852c98b-8
0.622
BEN-DND-a7517465-10
0.622
PET-UNK-b1ef24dc-9
0.553
PET-UNK-b1ef24dc-11
0.553
PET-UNK-7f7e354d-2
0.542
ALP-POS-477dc5b7-2
0.537
EDJ-MED-92e193ae-1
0.537
EDJ-MED-92e193ae-2
0.537
MIC-UNK-91acba05-5
0.537
BEN-DND-f06bfa8e-9
0.535
PET-UNK-b1ef24dc-10
0.531
PET-UNK-b1ef24dc-12
0.531
PET-UNK-e274cad4-9
0.526
PET-UNK-e274cad4-4
0.520
MAT-POS-86c60949-2
0.500
BEN-DND-d1eb1f41-10
0.500
BEN-DND-d1eb1f41-3
0.481
EDG-MED-fe7487f8-4
0.479
BEN-DND-a7517465-8
0.475
BEN-DND-c852c98b-10
0.475
ALP-UNI-8d415491-2
0.475
DAR-DIA-06c53477-2
0.475
DAR-DIA-06c53477-3
0.475
DAR-DIA-06c53477-1
0.475
ALF-EVA-a24cc7ce-3
0.455
BEN-DND-02317c5c-6
0.446
NAU-LAT-b7d8c353-2
0.442
BEN-DND-c852c98b-9
0.426
BEN-DND-a7517465-9
0.426
BEN-DND-f06bfa8e-6
0.417
ALP-POS-b3e0acc5-2
0.398
MAT-POS-a2421bb6-1
0.394
MAT-POS-a2421bb6-2
0.393
DAR-DIA-5a24bef0-2
0.393
BEN-DND-f06bfa8e-8
0.391
MIK-UNK-78dbf1b8-1
0.389
ALP-POS-4483ae88-4
0.389
MIK-UNK-58cd43d0-1
0.389
MIC-UNK-b904ca85-4
0.385
MIC-UNK-b904ca85-1
0.382
ERI-UCB-b3e6b0c2-11
0.376
MAR-UCB-6ab2ec87-1
0.375
MIC-UNK-b904ca85-2
0.374
EDJ-MED-ee742daa-2
0.373
ALP-POS-fe871b40-10
0.370
ALP-UNI-ba800595-2
0.370
MIC-UNK-b904ca85-3
0.369
ALP-UNI-8d415491-4
0.368
EDJ-MED-611d11e7-11
0.368
ALF-EVA-5b152d2f-3
0.368
ERI-UCB-b3e6b0c2-2
0.367
MAT-POS-e69ad64a-1
0.366
BEN-DND-4f474d93-2
0.364
ALP-POS-ce760d3f-3
0.364
ALP-UNI-8d415491-3
0.362
ALP-POS-e6e0c683-3
0.360
ALF-EVA-82cf4849-7
0.360
BEN-DND-f06bfa8e-10
0.360
ALP-UNI-8d415491-1
0.359
JAG-UCB-52b62a6f-13
0.358
ALF-EVA-5b152d2f-1
0.358
EDJ-MED-611d11e7-5
0.358
ALP-UNI-8d415491-6
0.358
MAT-POS-ec6d90b7-5
0.358
ALF-EVA-82cf4849-10
0.357
MAT-POS-afb6844f-3
0.355
MAT-POS-78e1d523-5
0.355
MAT-POS-f9802937-8
0.355
MAT-POS-f9802937-9
0.355
ALP-UNI-3735e77e-4
0.355
MAT-POS-78e1d523-6
0.355
PET-UNK-b1ef24dc-7
0.355
BEN-DND-f06bfa8e-1
0.355
ERI-UCB-b3e6b0c2-16
0.353
ERI-UCB-b3e6b0c2-5
0.353
PET-UNK-b38839dc-3
0.352
ALF-EVA-82cf4849-6
0.351
JUL-TUD-06b2044f-49
0.350
MAT-POS-afb6844f-2
0.349
ALF-EVA-82cf4849-9
0.349
MAT-POS-14f31916-5
0.349
ALF-EVA-82cf4849-1
0.349
ALF-EVA-b701bd13-2
0.348
DAR-DIA-6a508060-6
0.346
MAT-POS-b3e365b9-3
0.346
MAT-POS-b3e365b9-4
0.346
BRU-CON-c4e3408a-1
0.346
JAN-GHE-f4ca5a00-13
0.346
EDJ-MED-fb4b7746-2
0.345
EDG-MED-0e5afe9d-2
0.345
EDJ-MED-fb4b7746-3
0.345
MAT-POS-7ddaf7de-4
0.343
MAT-POS-afb6844f-1
0.343
JOH-UNI-1b27fa5e-7
0.343
ALP-POS-ce760d3f-2
0.343