Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]12OCO[C@H]1COc1ccc(Cl)cc12 |
MW: | 382.07 |
Fraction sp3: | 0.2 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 69.68 |
cLogP: | 3.49 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MIC-UNK-89b52b17-1
0.670
ADA-UCB-dc2b944c-4
0.582
DAR-DIA-0d514e7d-28
0.582
DAR-DIA-0d514e7d-29
0.582
EDG-MED-971238d3-1
0.573
MAT-POS-9db1e783-1
0.573
DAR-DIA-0d514e7d-30
0.573
MIC-UNK-89b52b17-3
0.570
MAR-UCB-6ab2ec87-3
0.551
EDG-MED-4c68219f-16
0.547
EDG-MED-971238d3-11
0.545
PET-UNK-407a74a5-5
0.545
EDJ-MED-e4b030d8-13
0.541
EDJ-MED-e4b030d8-1
0.541
MAT-POS-8e4737f4-1
0.541
DAR-DIA-6a508060-10
0.541
VLA-UCB-1dbca3b4-14
0.541
BEN-DND-a7517465-4
0.541
MAT-POS-2905de8c-3
0.541
EDG-MED-90036822-86
0.540
PET-UNK-824b5c6a-3
0.538
PET-UNK-0cc03aae-1
0.537
EDJ-MED-d08626de-1
0.535
EDG-MED-0e5afe9d-3
0.535
EDJ-MED-d08626de-2
0.535
PET-UNK-29afea89-2
0.535
EDG-MED-4c68219f-6
0.533
MIC-UNK-f792ef5d-1
0.533
MAT-POS-3b97339c-2
0.530
EDG-MED-971238d3-4
0.530
MAT-POS-2905de8c-2
0.530
MAT-POS-2905de8c-1
0.530
PET-UNK-29afea89-1
0.529
PET-UNK-824b5c6a-1
0.529
PET-UNK-10c83c8b-1
0.529
MAT-POS-45b13633-2
0.524
MAT-POS-e6dd326d-2
0.524
MIC-UNK-5d22d78d-1
0.523
ED_-GRI-5b13fbe2-30
0.523
PET-UNK-3bb57da2-4
0.523
MAT-POS-e119ab4f-4
0.520
EDG-MED-971238d3-2
0.520
MAT-POS-9db1e783-2
0.520
DAR-DIA-e7614d05-1
0.519
DAR-DIA-e7614d05-2
0.519
ALP-POS-93b3621f-1
0.519
DAR-DIA-e7614d05-3
0.519
PET-UNK-bcc8fd08-1
0.519
RAL-THA-58fba2bc-2
0.519
RAL-THA-58fba2bc-4
0.519
EDG-MED-4c68219f-12
0.519
ED_-GRI-5b13fbe2-72
0.519
EDG-MED-4c68219f-10
0.519
PET-UNK-e5587e5d-1
0.518
CHO-MSK-5891c1ff-8
0.518
EDG-MED-971238d3-5
0.515
MAT-POS-2bb0cf2b-1
0.515
MIC-UNK-6e9f8a43-2
0.515
MAT-POS-e6dd326d-1
0.515
MAT-POS-45b13633-1
0.515
MAT-POS-5d65ec79-1
0.514
MAT-POS-f9802937-3
0.514
PET-UNK-3bb57da2-3
0.514
PET-UNK-824b5c6a-2
0.514
MAT-POS-f9802937-4
0.514
PET-UNK-acd70dee-1
0.514
RAL-THA-e002e396-2
0.509
PET-UNK-3bb57da2-1
0.509
PET-UNK-49566573-1
0.509
PET-UNK-d9de6a0b-1
0.509
ED_-GRI-5b13fbe2-33
0.509
PET-UNK-0cc03aae-3
0.509
ED_-GRI-5b13fbe2-48
0.509
ED_-GRI-5b13fbe2-59
0.509
EDG-MED-971238d3-3
0.505
EDG-MED-971238d3-6
0.505
EDG-MED-90036822-13
0.505
RAL-THA-58fba2bc-3
0.505
RAL-THA-58fba2bc-1
0.505
EDG-MED-971238d3-10
0.505
MAT-POS-45b13633-4
0.505
EDG-MED-971238d3-9
0.505
JAG-UCB-706446eb-3
0.505
MIC-UNK-ddc6ad53-1
0.505
MAT-POS-e6dd326d-9
0.505
MIC-UNK-5d22d78d-4
0.505
CHO-MSK-5891c1ff-2
0.504
MAT-POS-45b13633-3
0.500
MAT-POS-e6dd326d-3
0.500
EDJ-MED-28ec730d-3
0.500
ED_-GRI-5b13fbe2-25
0.500
EDG-MED-90036822-2
0.500
MIC-UNK-ddc6ad53-3
0.500
PET-UNK-5d7c542f-4
0.500
EDJ-MED-28ec730d-2
0.500
PET-UNK-0cc03aae-5
0.500
DAR-DIA-ecdbc7dd-13
0.500
EDG-MED-ba1ac7b9-3
0.500
ED_-GRI-5b13fbe2-62
0.496
CHO-MSK-5891c1ff-1
0.496