Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3oncc23)CN(C(C)=O)Cc2ccc(Cl)cc21 |
MW: | 400.09 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 97.56 |
cLogP: | 2.72 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f4e47ebd-25
PET-UNK-b1ef24dc-29
EDJ-MED-d2def222-2
JIN-POS-6dc588a4-22
RUB-POS-1325a9ea-13
PET-UNK-88d26eaf-1
RUB-POS-1325a9ea-12
EDJ-MED-d2def222-1
PET-UNK-9bf1291a-3
PET-UNK-6314f867-2
PET-UNK-b1ef24dc-1
PET-UNK-b1ef24dc-4
PET-UNK-b1ef24dc-33
RUB-POS-1325a9ea-14
PET-UNK-c65ea24c-3
0.733
PET-UNK-c65ea24c-9
0.702
PET-UNK-c65ea24c-17
0.677
PET-UNK-9bf1291a-2
0.667
PET-UNK-9bf1291a-3
0.663
PET-UNK-c65ea24c-18
0.656
PET-UNK-c65ea24c-14
0.642
PET-UNK-c65ea24c-13
0.616
PET-UNK-c65ea24c-16
0.586
PET-UNK-0df12184-2
0.573
PET-UNK-ab76d8f6-3
0.556
PET-UNK-b38839dc-21
0.534
PET-UNK-b38839dc-24
0.514
PET-UNK-b1ef24dc-35
0.510
PET-UNK-c65ea24c-5
0.495
PET-UNK-9b23ef84-1
0.495
EDJ-MED-923a35c2-5
0.491
EDJ-MED-841e0cf0-3
0.491
EDJ-MED-670ad2ee-3
0.491
MIC-UNK-ea4eb352-2
0.486
PET-UNK-9bf1291a-1
0.486
ALP-POS-5290f14d-1
0.486
PET-UNK-c65ea24c-6
0.486
FRA-DIA-6238d354-1
0.481
EDJ-MED-923a35c2-1
0.481
PET-UNK-f4e47ebd-25
0.481
PET-UNK-f4e47ebd-24
0.481
PET-UNK-9b23ef84-8
0.477
PET-UNK-c65ea24c-2
0.477
PET-UNK-b566c0b0-8
0.473
PET-UNK-c65ea24c-11
0.473
MAT-POS-89bd6af1-4
0.472
EDJ-MED-b1cef252-1
0.472
MAT-POS-83a7b0a0-1
0.472
PET-UNK-757f8bc8-3
0.468
PET-UNK-f4e47ebd-27
0.468
PET-UNK-88d26eaf-1
0.468
PET-UNK-c65ea24c-12
0.468
EDJ-MED-cf877e1d-2
0.468
PET-UNK-03fd2068-9
0.464
PET-UNK-9bf1291a-4
0.464
PET-UNK-9bf1291a-5
0.463
PET-UNK-c65ea24c-1
0.459
PET-UNK-f4e47ebd-26
0.459
PET-UNK-b38839dc-22
0.459
PET-UNK-b38839dc-23
0.459
PET-UNK-c65ea24c-8
0.455
PET-UNK-757f8bc8-4
0.451
PET-UNK-9b23ef84-4
0.451
PET-UNK-9b23ef84-12
0.451
PET-UNK-757f8bc8-1
0.448
PET-UNK-b566c0b0-9
0.447
PET-UNK-b38839dc-25
0.447
PET-UNK-c65ea24c-7
0.443
PET-UNK-b38839dc-26
0.443
PET-UNK-b1ef24dc-27
0.443
PET-UNK-757f8bc8-2
0.440
MAT-POS-83a7b0a0-2
0.432
MAT-POS-89bd6af1-2
0.432
PET-UNK-6da3dcd8-5
0.432
EDJ-MED-b1cef252-2
0.432
PET-UNK-6da3dcd8-8
0.432
PET-UNK-c761fc18-6
0.427
PET-UNK-b1ef24dc-31
0.427
PET-UNK-c761fc18-2
0.420
PET-UNK-c65ea24c-4
0.420
PET-UNK-6da3dcd8-15
0.418
PET-UNK-6da3dcd8-18
0.415
PET-UNK-b1ef24dc-19
0.411
PET-UNK-c65ea24c-10
0.405
PET-UNK-1b92fa34-5
0.404
PET-UNK-b1ef24dc-3
0.402
PET-UNK-1b92fa34-6
0.400
PET-UNK-b566c0b0-6
0.400
PET-UNK-03fd2068-10
0.400
EDJ-MED-e9a22d5d-2
0.398
PET-UNK-b38839dc-18
0.398
MAR-UCB-fd2e172f-41
0.398
PET-UNK-bcc8fd08-5
0.397
PET-UNK-ad758083-1
0.397
PET-UNK-1abb40f2-2
0.396
PET-UNK-1abb40f2-4
0.396
PET-UNK-0d6841fa-1
0.393
PET-UNK-6e612674-6
0.391
PET-UNK-6e612674-14
0.391
PET-UNK-b566c0b0-5
0.391
EDJ-MED-841e0cf0-2
0.388
EDJ-MED-670ad2ee-2
0.388
PET-UNK-bcc8fd08-4
0.388
MIC-UNK-ea4eb352-10
0.388
PET-UNK-c0891748-9
0.387
PET-UNK-b38839dc-27
0.387
PET-UNK-c0891748-3
0.387
PET-UNK-f9b7ae87-4
0.387
PET-UNK-b38839dc-30
0.387
PET-UNK-b1ef24dc-7
0.387
PET-UNK-757f8bc8-7
0.385
PET-UNK-4d432d33-3
0.385
PET-UNK-4d432d33-7
0.385
PET-UNK-329a9ce9-5
0.385