Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@@]1(CO)CCOc2ccc(Cl)cc21 |
MW: | 348.1 |
Fraction sp3: | 0.44 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 89.27 |
cLogP: | 1.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MIC-UNK-4ce148f7-2
0.753
MIC-UNK-4ce148f7-3
0.733
MIC-UNK-deda7a44-2
0.711
MIC-UNK-4ce148f7-1
0.708
MIC-UNK-deda7a44-3
0.692
MIC-UNK-deda7a44-1
0.685
ADA-UCB-b1b30a00-5
0.685
MIC-UNK-4ce148f7-4
0.685
MIC-UNK-deda7a44-4
0.649
MIC-UNK-deda7a44-8
0.643
BRU-THA-a358fbdd-4
0.635
JOH-UNI-766085ab-1
0.635
EDG-MED-fe7487f8-6
0.635
MIK-NEW-9ae4bfeb-1
0.635
MIC-UNK-deda7a44-9
0.624
PAU-WIS-d4065696-3
0.574
JAN-GHE-299e5c7e-1
0.549
JAN-GHE-299e5c7e-2
0.537
EDG-MED-971238d3-2
0.505
MAT-POS-9db1e783-2
0.505
JOH-UNI-d0d90dc1-2
0.500
BRU-THA-a358fbdd-6
0.495
EDG-MED-21720aac-5
0.488
EDG-MED-21720aac-9
0.471
BRU-THA-a358fbdd-2
0.467
JOH-UNI-9ad7e798-1
0.467
ERI-UCB-9c7ec71b-1
0.467
JAN-GHE-f4ca5a00-4
0.467
JAG-UCB-c61058a9-12
0.463
BRU-THA-a358fbdd-1
0.462
EDG-MED-21720aac-7
0.460
EDG-MED-21720aac-12
0.460
EDG-MED-21720aac-6
0.453
JAG-UCB-119787ef-1
0.447
JAG-UCB-a3ef7265-20
0.447
MAT-POS-968e8d9c-1
0.447
NAU-LAT-8502cac5-2
0.446
MIC-UNK-deda7a44-5
0.446
JAG-UCB-c61058a9-18
0.446
NAU-LAT-e1818702-5
0.441
EDG-MED-21720aac-11
0.437
EDG-MED-21720aac-4
0.432
EDG-MED-21720aac-8
0.430
EDG-MED-21720aac-10
0.427
JOH-UNI-04a01eac-2
0.424
JAN-GHE-299e5c7e-4
0.422
EDG-MED-971238d3-8
0.421
NAU-LAT-e1818702-6
0.419
EDG-MED-971238d3-9
0.419
JAG-UCB-706446eb-3
0.419
CHO-MSK-a31cca77-2
0.419
EDG-MED-fe7487f8-2
0.418
EDG-MED-4b32601a-1
0.418
JAG-UCB-c61058a9-8
0.417
NAU-LAT-8502cac5-3
0.417
EDJ-MED-d203f206-11
0.413
ERI-UCB-9c7ec71b-4
0.408
RAL-THA-58fba2bc-3
0.406
MAT-POS-45b13633-4
0.406
EDG-MED-971238d3-10
0.406
EDG-MED-971238d3-3
0.406
RAL-THA-58fba2bc-1
0.406
EDG-MED-971238d3-6
0.406
JAN-GHE-f4ca5a00-12
0.404
NAU-LAT-e1818702-1
0.404
EDG-MED-fe7487f8-11
0.404
RAL-THA-6ca1b233-3
0.402
DAR-DIA-ecdbc7dd-13
0.402
MAT-POS-e6dd326d-3
0.402
MAT-POS-45b13633-3
0.402
MAT-POS-e6dd326d-1
0.400
MAT-POS-2bb0cf2b-1
0.400
MAT-POS-45b13633-1
0.400
ALP-POS-477dc5b7-3
0.400
EDG-MED-971238d3-5
0.400
MAT-POS-e6dd326d-11
0.400
EDJ-MED-f893e2a1-3
0.398
MAT-POS-45b13633-2
0.396
MAT-POS-e6dd326d-2
0.396
EDG-MED-fe7487f8-12
0.396
EDJ-MED-d203f206-19
0.395
EDG-MED-971238d3-7
0.394
DAR-DIA-ecdbc7dd-4
0.394
EDJ-MED-f893e2a1-8
0.394
JAN-GHE-299e5c7e-5
0.394
MAT-POS-a3f7f96a-7
0.394
KAD-UNI-cb0f2bbc-11
0.394
EDG-MED-fe7487f8-10
0.392
RAL-THA-f8a0f917-3
0.390
MIK-NEW-7f99bfc4-1
0.390
EDG-MED-ba1ac7b9-2
0.390
DAR-DIA-ecdbc7dd-16
0.389
RAL-THA-f8a0f917-1
0.388
DAR-DIA-ecdbc7dd-3
0.387
MAT-POS-e6dd326d-8
0.387
BRU-CON-67e07230-1
0.387
NAU-LAT-e1818702-2
0.387
EDG-MED-ba1ac7b9-1
0.387
EDJ-MED-f893e2a1-6
0.387
ADA-UCB-b1b30a00-4
0.386