Molecular Properties | |
SMILES: | O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1 |
MW: | 416.14 |
Fraction sp3: | 0.21 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 51.02 |
cLogP: | 5.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-6d04362c-2
CHO-MSK-00c5269a-3
0.750
ALP-POS-6d04362c-2
0.750
ALP-POS-bad7201a-15
0.750
CHO-MSK-00c5269a-1
0.750
CHO-MSK-00c5269a-2
0.744
DAR-DIA-093892e4-11
0.744
CHO-MSK-00c5269a-4
0.696
CHO-MSK-00c5269a-5
0.696
ALP-POS-75715966-5
0.667
DAR-DIA-093892e4-1
0.656
DAR-DIA-093892e4-2
0.649
DAR-DIA-093892e4-8
0.625
EDJ-MED-06d94977-2
0.612
ALP-POS-75715966-1
0.611
DAR-DIA-093892e4-7
0.582
PET-UNK-b75fdf9f-1
0.571
DAR-DIA-093892e4-4
0.570
DAR-DIA-093892e4-5
0.562
DAR-DIA-093892e4-9
0.556
DAR-DIA-093892e4-6
0.545
DAR-DIA-093892e4-3
0.545
ALP-POS-6d04362c-1
0.538
DAR-DIA-093892e4-10
0.529
OLG-UNK-911c2067-1
0.521
VLA-UCB-34f3ed0c-2
0.520
ALP-POS-d2866bdf-1
0.510
ALP-POS-bad7201a-5
0.510
RAL-THA-4a5dabff-1
0.505
ALP-POS-6d04362c-5
0.505
ALP-POS-c0c213c9-13
0.505
ALP-POS-c59291d4-4
0.500
ALP-POS-c59291d4-3
0.495
ALP-POS-c59291d4-1
0.495
ALP-POS-bad7201a-14
0.495
RUT-UNI-630c5802-27
0.490
PET-UNK-1901c25b-2
0.490
RUT-UNI-630c5802-26
0.485
ALP-POS-c0c213c9-6
0.485
RUT-UNI-630c5802-24
0.485
ALP-POS-6d04362c-3
0.481
ALP-POS-6d04362c-4
0.481
MAT-POS-3b92565d-13
0.478
MAT-POS-06036648-1
0.474
ROB-IMP-e811baff-1
0.471
MAD-UNK-84a4f939-1
0.471
MAD-UNK-b1ea4171-1
0.471
ALP-POS-7c842ab8-1
0.467
ALP-POS-c59291d4-2
0.467
MAT-POS-06036648-5
0.465
RAL-THA-4a5dabff-2
0.461
RUT-UNI-630c5802-25
0.451
RAL-THA-4a5dabff-3
0.450
ALP-POS-87c86d55-1
0.450
PET-UNK-1901c25b-3
0.450
PET-UNK-7374c256-2
0.450
RUT-UNI-630c5802-1
0.450
PET-UNK-b75fdf9f-2
0.446
ALP-POS-c0c213c9-18
0.442
MAT-POS-ffe83904-1
0.439
RUT-UNI-630c5802-9
0.438
MAT-POS-06036648-3
0.434
RUT-UNI-630c5802-5
0.432
RAL-THA-4a5dabff-8
0.431
DAR-DIA-667e571f-7
0.422
VLA-UCB-50c39ae8-5
0.417
VLA-UCB-05e51b3f-8
0.417
MAT-POS-bfb445d4-1
0.415
MAT-POS-3b92565d-14
0.415
BEN-DND-02317c5c-12
0.415
BEN-DND-61647d40-12
0.415
ALP-POS-87c86d55-2
0.413
DAR-DIA-667e571f-4
0.411
ALP-POS-c0c213c9-15
0.410
ALP-POS-c0c213c9-1
0.409
DAR-DIA-667e571f-2
0.405
RUT-UNI-630c5802-13
0.404
MAT-POS-06036648-2
0.402
AAR-POS-8a4e0f60-1
0.402
ALP-POS-c0c213c9-3
0.400
MAR-LAB-ca4662a6-7
0.400
DAR-DIA-667e571f-3
0.398
UNK-UNK-2ede4078-29
0.395
MAT-POS-06036648-6
0.394
UNK-UNK-2ede4078-94
0.394
RUT-UNI-630c5802-22
0.393
RUT-UNI-630c5802-17
0.381
WIL-UNI-2e73223c-2
0.381
UNK-UNK-2ede4078-8
0.381
DAR-DIA-667e571f-6
0.379
NAU-LAT-3f5f3993-4
0.379
ANT-DIA-62e4526e-1
0.376
EDJ-MED-06d94977-1
0.376
DAR-DIA-667e571f-5
0.376
RUT-UNI-630c5802-21
0.374
RUT-UNI-630c5802-20
0.374
HOL-KAN-828c7b64-1
0.373
HOL-KAN-47917554-1
0.372
MAT-POS-06036648-4
0.371
AAR-POS-8a4e0f60-8
0.369
MAT-POS-06036648-9
0.369