Molecular Properties | |
SMILES: | O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1 |
MW: | 321.258 |
Fraction sp3: | 0.13 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 57.01 |
cLogP: | 3.2128 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketone
AAR-POS-d2a4d1df-11
ANT-OPE-45835252-2
0.507
ANT-DIA-62e4526e-1
0.446
MAR-LAB-ca4662a6-7
0.438
MAT-POS-bfb445d4-1
0.418
MAT-POS-3b92565d-14
0.418
BEN-DND-61647d40-12
0.418
BEN-DND-02317c5c-12
0.418
MAR-LAB-ca4662a6-8
0.418
MAT-POS-06036648-9
0.412
NAU-LAT-3f5f3993-4
0.410
AAR-POS-8a4e0f60-7
0.407
ALP-POS-bad7201a-5
0.396
RUT-UNI-630c5802-17
0.393
UNK-UNK-2ede4078-94
0.393
AAR-POS-8a4e0f60-6
0.389
CHO-MSK-00c5269a-2
0.387
MAT-POS-3b92565d-13
0.386
ALP-POS-6d04362c-1
0.384
RAL-THA-4a5dabff-1
0.384
AAR-POS-8a4e0f60-4
0.384
EDJ-MED-06d94977-2
0.381
RAL-THA-4a5dabff-4
0.379
WIL-UNI-2e73223c-2
0.378
RUT-UNI-630c5802-19
0.374
DAR-DIA-093892e4-5
0.372
EDJ-MED-06d94977-1
0.372
PET-UNK-b75fdf9f-1
0.371
UNK-UNK-2ede4078-18
0.370
RUT-UNI-630c5802-20
0.370
BEN-DND-61647d40-2
0.368
DAR-DIA-093892e4-7
0.367
AAR-POS-8a4e0f60-8
0.365
UNK-UNK-2ede4078-81
0.364
PET-UNK-1901c25b-3
0.363
ALP-POS-d2866bdf-1
0.363
RUT-UNI-630c5802-18
0.363
PET-UNK-7374c256-2
0.363
MAT-POS-ffe83904-1
0.362
RUT-UNI-630c5802-22
0.362
DAR-DIA-667e571f-1
0.361
DAR-DIA-093892e4-3
0.361
DAR-DIA-093892e4-6
0.361
PET-UNK-b75fdf9f-2
0.359
MAT-POS-c79fcd02-1
0.358
MAT-POS-06036648-2
0.358
ALP-POS-c0c213c9-6
0.358
MAT-POS-06036648-1
0.356
CHO-MSK-00c5269a-1
0.355
ALP-POS-c59291d4-4
0.355
CHO-MSK-00c5269a-3
0.355
ALP-POS-6d04362c-2
0.355
ALP-POS-bad7201a-15
0.355
RUT-UNI-630c5802-21
0.355
AAR-POS-8a4e0f60-10
0.354
UNK-UNK-2ede4078-29
0.353
ALP-POS-bad7201a-14
0.351
RAL-THA-4a5dabff-5
0.351
ALP-POS-c0c213c9-15
0.351
ALP-POS-c59291d4-1
0.351
DAR-DIA-093892e4-12
0.351
MAT-POS-06036648-6
0.351
MAT-POS-06036648-5
0.348
RAL-THA-4a5dabff-3
0.348
ALP-POS-87c86d55-1
0.348
VLA-UCB-34f3ed0c-2
0.347
PET-UNK-1901c25b-2
0.347
ALP-POS-6d04362c-5
0.347
DAR-DIA-093892e4-4
0.347
OLG-UNK-911c2067-1
0.344
VLA-UCB-05e51b3f-8
0.344
VLA-UCB-50c39ae8-5
0.344
RUT-UNI-630c5802-24
0.344
MAD-UNK-84a4f939-1
0.344
ALP-POS-c0c213c9-18
0.344
MAD-UNK-b1ea4171-1
0.344
DAR-DIA-093892e4-11
0.344
AAR-POS-8a4e0f60-1
0.344
RUT-UNI-630c5802-26
0.344
MAR-LAB-ff9967db-24
0.344
ALP-POS-7c842ab8-1
0.343
DAR-DIA-093892e4-1
0.343
DAR-DIA-093892e4-2
0.340
MAR-TRE-423310b6-6
0.337
RUT-UNI-630c5802-27
0.337
MAR-LAB-ff9967db-30
0.337
MAR-LAB-ff9967db-19
0.337
RAL-THA-4a5dabff-2
0.333
RUT-UNI-630c5802-9
0.333
MAR-LAB-ff9967db-12
0.333
MAR-LAB-ff9967db-27
0.333
DAR-DIA-53551c05-8
0.333
ROB-IMP-e811baff-1
0.333
DAR-DIA-667e571f-4
0.330
RUT-UNI-630c5802-1
0.330
ALP-POS-6d04362c-4
0.330
WIL-UNI-2e73223c-3
0.330
ALP-POS-6d04362c-3
0.330
ALP-POS-c59291d4-2
0.330
RAL-THA-4a5dabff-6
0.330
DAR-DIA-093892e4-9
0.330