Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21 |
MW: | 426.13 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 69.04 |
cLogP: | 4.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
MIC-UNK-4ce148f7-3
0.800
MIC-UNK-4ce148f7-2
0.780
MIC-UNK-deda7a44-4
0.747
EDG-MED-fe7487f8-7
0.685
MIC-UNK-deda7a44-3
0.670
MIC-UNK-deda7a44-2
0.653
MIC-UNK-4ce148f7-1
0.618
ADA-UCB-b1b30a00-5
0.600
MIC-UNK-deda7a44-1
0.600
MIC-UNK-deda7a44-8
0.596
JOH-UNI-766085ab-1
0.583
MIC-UNK-deda7a44-9
0.566
EDG-MED-fe7487f8-6
0.551
MIK-NEW-9ae4bfeb-1
0.551
BRU-THA-a358fbdd-4
0.551
PAU-WIS-d4065696-3
0.505
JOH-UNI-d0d90dc1-2
0.467
JAN-GHE-299e5c7e-1
0.467
JAG-UCB-706446eb-8
0.462
JAN-GHE-299e5c7e-2
0.459
BRU-THA-a358fbdd-6
0.447
BRU-THA-a358fbdd-2
0.437
BRU-THA-a358fbdd-1
0.433
JAG-UCB-7b680c2b-1
0.423
NAU-LAT-e1818702-5
0.413
JOH-UNI-04a01eac-2
0.413
ERI-UCB-9c7ec71b-1
0.410
JOH-UNI-9ad7e798-1
0.410
JAN-GHE-f4ca5a00-4
0.410
CHO-MSK-a31cca77-2
0.409
JAN-GHE-f4ca5a00-12
0.408
NAU-LAT-e1818702-1
0.408
JAG-UCB-c61058a9-12
0.407
NAU-LAT-e1818702-6
0.394
EDJ-MED-d203f206-11
0.394
EDG-MED-21720aac-9
0.394
JAG-UCB-a3ef7265-20
0.393
JAG-UCB-119787ef-1
0.393
MAT-POS-968e8d9c-1
0.393
NAU-LAT-e1818702-2
0.392
EDG-MED-21720aac-5
0.392
NAU-LAT-8502cac5-2
0.390
MIC-UNK-deda7a44-5
0.390
JAG-UCB-c61058a9-18
0.390
EDG-MED-971238d3-8
0.387
EDG-MED-21720aac-7
0.386
EDG-MED-21720aac-12
0.386
EDG-MED-971238d3-9
0.385
EDG-MED-971238d3-3
0.385
JAG-UCB-706446eb-3
0.385
EDG-MED-971238d3-6
0.385
RAL-THA-58fba2bc-3
0.385
MAT-POS-9db1e783-2
0.383
EDG-MED-971238d3-2
0.383
EDG-MED-fe7487f8-11
0.382
DAR-DIA-ecdbc7dd-13
0.381
MAT-POS-e6dd326d-3
0.381
MAT-POS-45b13633-3
0.381
ALP-POS-477dc5b7-3
0.380
RAL-THA-e002e396-5
0.380
EDG-MED-21720aac-6
0.380
EDG-MED-21720aac-11
0.380
MAT-POS-e6dd326d-1
0.379
EDG-MED-971238d3-5
0.379
MAT-POS-2bb0cf2b-1
0.379
MAT-POS-45b13633-1
0.379
RAL-THA-e002e396-1
0.378
RAL-THA-e002e396-2
0.378
EDG-MED-ba1ac7b9-4
0.378
RAL-THA-e002e396-7
0.377
MAT-POS-a3f7f96a-7
0.377
KAD-UNI-cb0f2bbc-11
0.377
EDG-MED-21720aac-4
0.376
MAT-POS-e6dd326d-2
0.376
MAT-POS-45b13633-2
0.376
EDJ-MED-f893e2a1-9
0.376
EDG-MED-971238d3-7
0.375
DAR-DIA-ecdbc7dd-4
0.375
RAL-THA-e002e396-6
0.375
MAT-POS-e6dd326d-9
0.375
EDJ-MED-f893e2a1-8
0.375
DAR-DIA-ecdbc7dd-5
0.374
JAN-GHE-299e5c7e-4
0.374
EDG-MED-21720aac-8
0.374
KAD-UNI-8a629cb0-48
0.373
ALP-UNI-0676e700-15
0.373
MAT-POS-45b13633-4
0.373
RAL-THA-58fba2bc-1
0.373
EDG-MED-971238d3-10
0.373
EDG-MED-21720aac-10
0.373
EDG-MED-ba1ac7b9-2
0.372
DAR-DIA-ecdbc7dd-16
0.371
EDJ-MED-f893e2a1-5
0.370
EDG-MED-fe7487f8-2
0.369
EDG-MED-4b32601a-1
0.369
EDG-MED-ba1ac7b9-1
0.369
EDJ-MED-f893e2a1-6
0.369
KAD-UNI-cb0f2bbc-22
0.369
MAT-POS-61f37a1a-3
0.369
MAT-POS-e6dd326d-12
0.369