Molecular Properties | |
SMILES: | COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1 |
MW: | 316.07 |
Fraction sp3: | 0.13 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 69.04 |
cLogP: | 2.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-667e571f-1
0.690
MAT-POS-bfb445d4-1
0.627
BEN-DND-02317c5c-12
0.627
BEN-DND-61647d40-12
0.627
MAT-POS-3b92565d-14
0.627
MAT-POS-06036648-4
0.526
MAT-POS-06036648-6
0.516
BEN-DND-61647d40-2
0.500
DAR-DIA-093892e4-3
0.495
MAT-POS-06036648-2
0.495
AAR-POS-8a4e0f60-6
0.484
MAT-POS-c79fcd02-1
0.479
MAT-POS-3b92565d-13
0.471
CHO-MSK-00c5269a-2
0.448
MAR-LAB-ca4662a6-8
0.435
UNK-UNK-2ede4078-94
0.427
MAT-POS-06036648-3
0.424
EDJ-MED-06d94977-1
0.422
MAR-LAB-ca4662a6-7
0.420
AAR-POS-8a4e0f60-4
0.418
EDJ-MED-06d94977-2
0.416
DAR-DIA-093892e4-7
0.415
ALP-POS-bad7201a-5
0.412
DAR-DIA-667e571f-5
0.412
ANT-OPE-45835252-1
0.412
MAT-POS-06036648-5
0.411
DAR-DIA-667e571f-3
0.400
ALP-POS-bad7201a-14
0.398
ANT-DIA-62e4526e-1
0.393
DAR-DIA-093892e4-4
0.390
MAT-POS-06036648-1
0.389
PET-UNK-b75fdf9f-1
0.389
ALP-POS-c59291d4-2
0.388
CHO-MSK-00c5269a-1
0.388
ALP-POS-bad7201a-15
0.388
CHO-MSK-00c5269a-3
0.388
ALP-POS-6d04362c-2
0.388
DAR-DIA-667e571f-4
0.387
DAR-DIA-093892e4-2
0.385
AAR-POS-8a4e0f60-5
0.382
DAR-DIA-667e571f-2
0.382
VLA-UCB-34f3ed0c-2
0.380
NAU-LAT-3f5f3993-4
0.379
DAR-DIA-667e571f-6
0.379
ROB-IMP-e811baff-1
0.379
DAR-DIA-093892e4-6
0.379
ALP-POS-75715966-1
0.379
VLA-UCB-05e51b3f-8
0.378
VLA-UCB-50c39ae8-5
0.378
DAR-DIA-093892e4-11
0.376
ALP-POS-75715966-5
0.376
ALP-POS-87c86d55-2
0.375
DAR-DIA-667e571f-7
0.375
RAL-THA-4a5dabff-6
0.375
ALP-POS-c59291d4-4
0.374
AAR-POS-8a4e0f60-10
0.371
UNK-UNK-2ede4078-29
0.370
MAR-LAB-ff9967db-30
0.369
DAR-DIA-093892e4-12
0.369
DAR-DIA-093892e4-10
0.368
AAR-POS-8a4e0f60-7
0.366
RUT-UNI-630c5802-19
0.364
OLG-UNK-911c2067-1
0.364
MAT-POS-3b92565d-11
0.358
ALP-POS-6d04362c-1
0.358
RAL-THA-4a5dabff-1
0.358
CHO-MSK-00c5269a-4
0.355
CHO-MSK-00c5269a-5
0.355
RAL-THA-4a5dabff-8
0.355
PET-UNK-7374c256-2
0.354
ALP-POS-d2866bdf-1
0.354
PET-UNK-1901c25b-3
0.354
PET-UNK-b75fdf9f-2
0.350
RUT-UNI-630c5802-24
0.350
DAR-DIA-093892e4-9
0.349
BEN-DND-61647d40-13
0.344
BEN-DND-02317c5c-11
0.344
JIN-POS-6dc588a4-1
0.344
JAN-GHE-f4ca5a00-7
0.344
WIL-UNI-2e73223c-2
0.343
RAL-THA-4a5dabff-7
0.343
MAT-POS-ffe83904-1
0.342
UNK-UNK-2ede4078-81
0.340
RAL-THA-4a5dabff-4
0.340
RUT-UNI-630c5802-17
0.340
RUT-UNI-630c5802-18
0.340
ALP-POS-87c86d55-1
0.340
RAL-THA-4a5dabff-3
0.340
RUT-UNI-630c5802-22
0.340
RAL-THA-4a5dabff-2
0.340
PET-UNK-1901c25b-2
0.340
ALP-POS-c59291d4-3
0.339
MAR-LAB-ff9967db-27
0.339
MAR-LAB-ff9967db-24
0.337
DAR-DIA-093892e4-5
0.337
RUT-UNI-630c5802-26
0.337
ALP-POS-c0c213c9-6
0.337
DAR-DIA-093892e4-1
0.336
RUT-UNI-630c5802-1
0.336
RUT-UNI-630c5802-20
0.333