Molecule Details
| Molecular Properties | |
| SMILES: | O=C1N(c2cncc3ccccc23)CC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12 |
| MW: | 461.11 |
| Fraction sp3: | 0.25 |
| HBA: | 6 |
| HBD: | 0 |
| Rotatable Bonds: | 3 |
| TPSA: | 62.22 |
| cLogP: | 4.43 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
MAT-POS-96396902-1
1.000
PET-UNK-7e9559de-1
1.000
PET-UNK-7e9559de-2
0.857
PET-UNK-7e9559de-5
0.857
PET-UNK-6af7266d-1
0.702
PET-UNK-6af7266d-3
0.702
PET-UNK-77d5678a-1
0.689
PET-UNK-77d5678a-4
0.689
VLA-UNK-3bd6fc51-1
0.686
LUO-POS-e1dab717-19
0.676
PET-UNK-7e9559de-3
0.664
PET-UNK-7e9559de-6
0.664
MAT-POS-c7726e07-5
0.663
LUO-POS-868e8996-12
0.663
MAT-POS-c7726e07-6
0.663
EDJ-MED-8bb691af-4
0.663
LUO-POS-868e8996-11
0.663
EDJ-MED-40e596c8-1
0.645
MAT-POS-e75f6e44-1
0.642
EDJ-MED-7587a9ee-3
0.641
MAT-POS-e75f6e44-12
0.640
ALP-POS-c3a90b22-6
0.639
EDJ-MED-6b23330e-7
0.636
MAT-POS-69786b79-3
0.633
MAT-POS-e75f6e44-17
0.631
MAT-POS-69786b79-2
0.627
ALP-POS-ecbed2ba-12
0.627
MIK-ENA-1494235a-1
0.627
MIK-ENA-4ed700b1-1
0.627
BRU-THA-ae0174a8-1
0.627
MAT-POS-566864e2-2
0.627
ALP-POS-ecbed2ba-14
0.627
MAT-POS-566864e2-1
0.627
MAT-POS-e75f6e44-5
0.627
MIK-ENA-4a1c9a78-1
0.627
EDJ-MED-6b23330e-1
0.622
EDJ-MED-6b23330e-2
0.622
MAT-POS-e75f6e44-2
0.622
MAT-POS-e75f6e44-3
0.622
EDJ-MED-6b23330e-5
0.622
MAT-POS-e75f6e44-4
0.622
ALP-POS-c3a90b22-7
0.622
EDJ-MED-33064c06-16
0.619
MAT-POS-e75f6e44-10
0.619
EDJ-MED-6b23330e-4
0.616
MAT-POS-e75f6e44-7
0.616
EDJ-MED-40e596c8-2
0.616
ALP-POS-ecbed2ba-20
0.613
MAT-POS-69786b79-4
0.611
EDJ-MED-6b23330e-6
0.611
MAT-POS-e75f6e44-6
0.611
MAT-POS-e75f6e44-13
0.611
MAT-POS-e75f6e44-19
0.611
MAT-POS-e75f6e44-15
0.611
ALP-POS-ecbed2ba-18
0.609
EDJ-MED-3707c4bc-2
0.609
MAT-POS-e75f6e44-21
0.609
EDJ-MED-40e596c8-3
0.605
MAT-POS-e75f6e44-14
0.605
MAT-POS-e75f6e44-11
0.605
MAT-POS-e75f6e44-18
0.600
MAT-POS-e75f6e44-20
0.600
EDJ-MED-accc2c4d-1
0.598
MAT-POS-e75f6e44-9
0.595
MAT-POS-e75f6e44-8
0.595
MAT-POS-e75f6e44-16
0.595
ALP-POS-ecbed2ba-19
0.593
LUO-POS-ed2cfb03-2
0.593
EDJ-MED-6b23330e-3
0.590
MIK-ENA-9eb8d9fb-1
0.590
ALP-POS-ecbed2ba-16
0.586
MAT-POS-69786b79-1
0.586
LUO-POS-e1dab717-1
0.586
MAT-POS-566864e2-4
0.586
ALP-POS-ecbed2ba-7
0.586
MAT-POS-576f7758-1
0.586
MAT-POS-566864e2-3
0.586
ALP-POS-ecbed2ba-3
0.580
PET-UNK-94036022-10
0.580
EDJ-MED-accc2c4d-3
0.580
EDJ-MED-3707c4bc-1
0.580
PET-UNK-94036022-3
0.580
ALP-POS-ecbed2ba-21
0.578
ALP-POS-c3a90b22-2
0.575
ALP-POS-ecbed2ba-17
0.574
ALP-POS-ecbed2ba-6
0.574
EDJ-MED-5cd3920d-5
0.574
LUO-POS-ed2cfb03-1
0.571
ALP-POS-ecbed2ba-10
0.570
PET-UNK-94036022-9
0.570
PET-UNK-94036022-2
0.570
EDJ-MED-4138fde9-8
0.570
PET-UNK-aa57768f-2
0.569
PET-UNK-aa57768f-8
0.569
EDJ-MED-7587a9ee-2
0.569
EDJ-MED-accc2c4d-4
0.566
MIK-ENA-5d9157e9-2
0.565
MIK-ENA-5d9157e9-1
0.565
ALP-POS-ecbed2ba-4
0.565
EDJ-MED-8bb691af-6
0.565