Molecule Details
| Molecular Properties | |
| SMILES: | O=C1N(c2cncc3ccccc23)CCC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12 |
| MW: | 475.12 |
| Fraction sp3: | 0.28 |
| HBA: | 6 |
| HBD: | 0 |
| Rotatable Bonds: | 3 |
| TPSA: | 62.22 |
| cLogP: | 4.82 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
PET-UNK-7e9559de-5
1.000
PET-UNK-7e9559de-1
0.857
PET-UNK-7e9559de-4
0.857
MAT-POS-96396902-1
0.857
ALP-POS-133e7cd9-1
0.670
EDJ-MED-7587a9ee-2
0.663
PET-UNK-77d5678a-4
0.661
PET-UNK-77d5678a-1
0.661
PET-UNK-7e9559de-3
0.652
PET-UNK-7e9559de-6
0.652
PET-UNK-6af7266d-1
0.613
PET-UNK-6af7266d-3
0.613
LUO-POS-e1dab717-13
0.602
VLA-UNK-3bd6fc51-1
0.596
ALP-POS-133e7cd9-2
0.595
PET-UNK-aa57768f-5
0.580
PET-UNK-aa57768f-11
0.580
LUO-POS-e1dab717-19
0.573
PET-UNK-aa57768f-6
0.566
PET-UNK-aa57768f-12
0.566
LUO-POS-868e8996-11
0.562
MAT-POS-c7726e07-5
0.562
EDJ-MED-8bb691af-4
0.562
LUO-POS-868e8996-12
0.562
MAT-POS-c7726e07-6
0.562
PET-UNK-aa57768f-4
0.559
PET-UNK-aa57768f-10
0.559
ALP-POS-c3a90b22-6
0.557
PET-UNK-14142a25-2
0.557
PET-UNK-14142a25-11
0.557
EDJ-MED-7587a9ee-3
0.555
MAT-POS-e75f6e44-17
0.551
EDJ-MED-40e596c8-1
0.548
MAT-POS-e75f6e44-1
0.547
MAT-POS-e75f6e44-12
0.546
ALP-POS-ecbed2ba-20
0.545
EDJ-MED-6b23330e-7
0.542
MAT-POS-e75f6e44-3
0.542
MAT-POS-69786b79-3
0.538
MAT-POS-e75f6e44-5
0.534
MIK-ENA-1494235a-1
0.534
MIK-ENA-4ed700b1-1
0.534
BRU-THA-ae0174a8-1
0.534
ALP-POS-ecbed2ba-12
0.534
ALP-POS-ecbed2ba-14
0.534
MAT-POS-69786b79-2
0.534
MAT-POS-566864e2-1
0.534
MAT-POS-566864e2-2
0.534
MIK-ENA-4a1c9a78-1
0.534
MAT-POS-e75f6e44-13
0.533
MAT-POS-e75f6e44-15
0.533
MAT-POS-e75f6e44-19
0.533
EDJ-MED-3707c4bc-2
0.530
ALP-POS-ecbed2ba-18
0.530
EDJ-MED-6b23330e-2
0.529
MAT-POS-e75f6e44-4
0.529
ALP-POS-c3a90b22-7
0.529
ALP-POS-ecbed2ba-19
0.529
EDJ-MED-6b23330e-1
0.529
EDJ-MED-6b23330e-5
0.529
MAT-POS-e75f6e44-2
0.529
MAT-POS-e75f6e44-10
0.529
EDJ-MED-33064c06-16
0.529
EDJ-MED-6b23330e-4
0.525
EDJ-MED-40e596c8-2
0.525
MAT-POS-e75f6e44-7
0.525
DAR-DIA-6be260fc-6
0.523
EDJ-MED-accc2c4d-1
0.521
PET-UNK-14142a25-12
0.521
MAT-POS-69786b79-4
0.521
PET-UNK-14142a25-3
0.521
LUO-POS-e1dab717-14
0.521
EDJ-MED-6b23330e-6
0.521
MAT-POS-e75f6e44-6
0.521
MAT-POS-e75f6e44-21
0.520
MAT-POS-e75f6e44-11
0.516
MAT-POS-e75f6e44-14
0.516
EDJ-MED-40e596c8-3
0.516
VLA-UNK-c65c1026-1
0.514
LUO-POS-ed2cfb03-2
0.513
ALP-POS-c3a90b22-2
0.513
MAT-POS-e75f6e44-20
0.512
ALP-POS-ecbed2ba-16
0.512
MAT-POS-e75f6e44-18
0.512
MAT-POS-69786b79-1
0.508
MAT-POS-566864e2-3
0.508
MAT-POS-566864e2-4
0.508
LUO-POS-e1dab717-1
0.508
ALP-POS-ecbed2ba-7
0.508
MAT-POS-576f7758-1
0.508
EDJ-MED-4138fde9-8
0.508
MAT-POS-e75f6e44-8
0.508
MAT-POS-e75f6e44-16
0.508
MAT-POS-e75f6e44-9
0.508
PET-UNK-94036022-10
0.504
EDJ-MED-accc2c4d-3
0.504
PET-UNK-94036022-3
0.504
ALP-POS-ecbed2ba-3
0.504
EDJ-MED-3707c4bc-1
0.504
ALP-POS-ecbed2ba-21
0.504