Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1 |
MW: | 418.13 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 86.8 |
cLogP: | 3.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-2791eece-9
0.776
MAT-POS-fb82b63d-4
0.684
EDJ-MED-2791eece-1
0.684
EDJ-MED-2791eece-7
0.673
EDJ-MED-2791eece-5
0.670
EDJ-MED-2791eece-3
0.657
EDJ-MED-036ae2e9-6
0.650
EDJ-MED-036ae2e9-5
0.636
EDJ-MED-036ae2e9-2
0.624
EDJ-MED-2791eece-12
0.614
EDJ-MED-b774e9fe-1
0.610
EDJ-MED-2791eece-2
0.610
MAT-POS-fb82b63d-3
0.606
EDJ-MED-036ae2e9-1
0.604
EDJ-MED-2791eece-11
0.596
EDJ-MED-fa7708b3-2
0.591
EDJ-MED-b774e9fe-2
0.588
EDJ-MED-2791eece-6
0.588
EDJ-MED-036ae2e9-3
0.587
EDJ-MED-2791eece-8
0.587
EDJ-MED-b774e9fe-3
0.587
EDJ-MED-2791eece-4
0.585
RAL-THA-8416115c-13
0.577
EDJ-MED-2791eece-10
0.571
EDJ-MED-036ae2e9-9
0.570
EDJ-MED-036ae2e9-10
0.570
EDJ-MED-487c5e9f-9
0.570
EDJ-MED-036ae2e9-7
0.565
EDJ-MED-487c5e9f-2
0.558
EDJ-MED-036ae2e9-4
0.555
EDJ-MED-487c5e9f-5
0.554
EDJ-MED-036ae2e9-11
0.545
EDJ-MED-487c5e9f-4
0.545
EDJ-MED-036ae2e9-8
0.545
EDJ-MED-487c5e9f-11
0.545
EDJ-MED-036ae2e9-12
0.540
EDJ-MED-487c5e9f-6
0.540
EDJ-MED-487c5e9f-10
0.536
EDJ-MED-487c5e9f-7
0.536
EDJ-MED-487c5e9f-8
0.526
EDJ-MED-487c5e9f-3
0.526
ALP-POS-d054b76b-2
0.519
ALP-POS-477dc5b7-1
0.510
MAT-POS-fb82b63d-1
0.510
MIC-UNK-91acba05-4
0.510
EDJ-MED-487c5e9f-12
0.504
DAR-DIA-4987d2cd-4
0.495
DAR-DIA-4987d2cd-3
0.491
ALP-POS-d054b76b-4
0.483
BEN-DND-f2e727cd-4
0.481
ALP-UNI-c3ef0aba-2
0.481
MAT-POS-d8472c4f-5
0.481
BEN-DND-f2e727cd-5
0.481
MAT-POS-3ccb8ef6-1
0.481
MAT-POS-3ccb8ef6-2
0.481
EDJ-MED-fa7708b3-3
0.479
MAT-POS-4223bc15-2
0.469
MIC-UNK-482af05e-2
0.469
RAL-THA-ee48ba5f-6
0.466
RAL-THA-ee48ba5f-4
0.465
MAT-POS-4223bc15-18
0.464
MAR-UCB-6ab2ec87-1
0.462
PET-UNK-5ba9a1cb-2
0.462
PET-UNK-af70882d-3
0.462
MAT-POS-4223bc15-24
0.461
MAT-POS-4223bc15-6
0.460
MAT-POS-24589f88-3
0.459
MAT-POS-dd3ad2b5-4
0.459
MAT-POS-24589f88-2
0.459
PET-UNK-1b92fa34-1
0.459
RAL-THA-8416115c-12
0.458
MAT-POS-5cd9ea36-16
0.458
MAT-POS-4223bc15-7
0.457
MAT-POS-4223bc15-28
0.457
MAT-POS-4223bc15-27
0.456
MAT-POS-4223bc15-26
0.456
RAL-THA-ee48ba5f-5
0.456
MAT-POS-777f5926-3
0.455
MAT-POS-5cd9ea36-22
0.455
MAT-POS-dc2604c4-3
0.455
ALP-POS-07e1ed01-1
0.455
MAT-POS-777f5926-4
0.455
MAT-POS-dd3ad2b5-1
0.455
BEN-DND-f2e727cd-6
0.455
RAL-THA-ee48ba5f-3
0.455
MAT-POS-4223bc15-29
0.453
BRU-THA-d60fe444-1
0.452
MAT-POS-61f37a1a-12
0.451
PET-UNK-162c14b2-1
0.451
MAT-POS-4223bc15-25
0.451
EDJ-MED-c40d95bc-2
0.451
RAL-THA-4aa06b95-2
0.451
MAT-POS-4223bc15-21
0.451
RAL-THA-4aa06b95-1
0.450
RAL-THA-8416115c-5
0.450
ROB-UNI-322e8f70-3
0.450
MAT-POS-43c25e9b-1
0.450
MIC-UNK-45817b9b-1
0.450
EDJ-MED-a6bd50ad-1
0.450
MIC-UNK-91acba05-1
0.450