Molecular Properties | |
SMILES: | Cc1ccncc1-n1cc(-c2ccccc2C#N)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O |
MW: | 509.11 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 67.91 |
cLogP: | 6.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
DAR-DIA-d6e5861b-6
0.833
DAR-DIA-d6e5861b-10
0.760
DAR-DIA-d6e5861b-1
0.700
DAR-DIA-d6e5861b-7
0.682
DAR-DIA-d6e5861b-2
0.578
DAR-DIA-d6e5861b-8
0.558
DAR-DIA-d6e5861b-9
0.517
DAR-DIA-d6e5861b-3
0.484
DAR-DIA-d6e5861b-4
0.386
DAR-DIA-f6ee7aeb-2
0.348
ADA-UCB-6c2cb422-5
0.330
DAR-DIA-f6ee7aeb-4
0.290
PET-UNK-94460c07-4
0.283
DAR-DIA-f6ee7aeb-3
0.278
PET-UNK-94460c07-3
0.276
DAR-DIA-0587064e-1
0.271
VLA-UNK-792b5d03-1
0.270
CHO-MSK-6e55470f-23
0.268
MAK-UNK-9e4a73aa-31
0.262
VLA-UNK-792b5d03-2
0.262
NAU-LAT-0543f7f2-2
0.260
VLA-UNK-792b5d03-3
0.257
GER-UNI-cfb91824-1
0.256
NAU-LAT-0543f7f2-1
0.254
DAR-DIA-53551c05-7
0.254
BEN-VAN-5787f7d3-6
0.252
BEN-VAN-5787f7d3-14
0.250
PET-UNK-5eca9d1d-1
0.248
BEN-VAN-5787f7d3-8
0.246
ADA-UCB-6c2cb422-6
0.246
VLA-UCB-00f2c2b3-5
0.246
BEN-VAN-5787f7d3-7
0.244
PET-UNK-5eca9d1d-2
0.244
IND-SYN-2c708b29-1
0.242
BEN-VAN-5787f7d3-9
0.239
MAT-POS-f42f3716-7
0.237
CHO-MSK-6e55470f-21
0.236
PET-UNK-5eca9d1d-3
0.235
MAK-UNK-f203cb68-7
0.234
VLA-UCB-00f2c2b3-3
0.233
ALP-POS-95b75b4d-11
0.231
AGN-NEW-63f62ae9-1
0.231
JAG-UCB-cedd89ab-1
0.231
CHO-MSK-6e55470f-20
0.230
CHO-MSK-6e55470f-24
0.230
DAR-DIA-2964957d-8
0.230
BEN-VAN-5787f7d3-15
0.229
MAT-POS-6c3d76b3-1
0.229
MAT-POS-0d6fb2dd-1
0.229
CHO-MSK-6e55470f-1
0.229
MAT-POS-500ca5bf-1
0.229
PET-UNK-7a31b064-4
0.228
VLA-UCB-00f2c2b3-4
0.228
RAL-THA-6b94ceba-2
0.227
MIC-UNK-e8a42ca9-2
0.227
CHO-MSK-6e55470f-16
0.227
ALP-POS-95b75b4d-12
0.226
MAT-POS-f42f3716-3
0.226
BEN-VAN-5787f7d3-4
0.226
DAR-DIA-f6ee7aeb-5
0.225
BEN-VAN-5787f7d3-10
0.225
DAR-DIA-53551c05-3
0.225
VLA-UCB-1dbca3b4-4
0.223
MAT-POS-f42f3716-8
0.222
BEN-VAN-5787f7d3-19
0.222
EDJ-MED-e66f2cc5-1
0.221
CHO-MSK-6e55470f-4
0.220
CHO-MSK-6e55470f-6
0.220
RAL-THA-6b94ceba-1
0.220
RAL-THA-6b94ceba-3
0.220
JOH-UNI-a38a7bdd-3
0.220
PET-UNK-eda34f30-1
0.220
JOH-UNI-a38a7bdd-4
0.220
NAU-LAT-0543f7f2-5
0.219
BEN-VAN-5787f7d3-18
0.218
MAT-POS-f42f3716-2
0.218
CHO-MSK-6e55470f-5
0.218
CHO-MSK-6e55470f-12
0.218
CHO-MSK-6e55470f-17
0.218
ADA-UCB-6c2cb422-7
0.216
CHR-SOS-363cfb78-7
0.216
CHO-MSK-6e55470f-8
0.216
MAT-POS-f42f3716-6
0.215
BEN-VAN-5787f7d3-16
0.215
MAT-POS-c9973a83-1
0.215
BEN-VAN-5787f7d3-5
0.215
MAR-TRE-6c5ef77a-96
0.214
PET-UNK-7a31b064-3
0.214
ARI-TAT-5792557e-12
0.214
KIM-UNI-60f168f5-5
0.214
MIC-UNK-e8a42ca9-1
0.213
MAT-POS-136e7878-2
0.213
ALP-POS-95b75b4d-15
0.213
CHO-MSK-6e55470f-19
0.213
DAR-DIA-076fb6ea-6
0.213
EDJ-MED-49816e9b-4
0.211
PET-UNK-bbe8d7ff-2
0.211
MAT-POS-173a45da-2
0.211
CHO-MSK-6e55470f-22
0.211
KIM-UNI-60f168f5-9
0.211