Molecular Properties | |
SMILES: | Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O |
MW: | 518.1 |
Fraction sp3: | 0.17 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 109.84 |
cLogP: | 4.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
DAR-DIA-d6e5861b-8
0.833
DAR-DIA-d6e5861b-3
0.685
DAR-DIA-d6e5861b-5
0.682
DAR-DIA-d6e5861b-4
0.564
DAR-DIA-d6e5861b-6
0.558
DAR-DIA-d6e5861b-10
0.496
DAR-DIA-d6e5861b-1
0.484
DAR-DIA-d6e5861b-2
0.386
VLA-UNK-792b5d03-1
0.366
DAR-DIA-f6ee7aeb-4
0.365
VLA-UNK-792b5d03-2
0.356
VLA-UNK-792b5d03-3
0.351
DAR-DIA-d6e5861b-9
0.333
PET-UNK-94460c07-4
0.294
DAR-DIA-f6ee7aeb-5
0.294
PET-UNK-5eca9d1d-1
0.291
ADA-UCB-6c2cb422-5
0.286
PET-UNK-94460c07-3
0.276
DAR-DIA-f6ee7aeb-2
0.274
VLA-UNK-792b5d03-4
0.260
CHO-MSK-6e55470f-23
0.259
IND-SYN-2c708b29-1
0.255
NAU-LAT-0543f7f2-1
0.254
DAR-DIA-53551c05-7
0.254
DAR-DIA-0587064e-1
0.252
NAU-LAT-0543f7f2-2
0.250
BEN-VAN-5787f7d3-7
0.244
BEN-VAN-5787f7d3-6
0.242
RAL-THA-6b94ceba-1
0.238
VLA-UCB-00f2c2b3-4
0.236
CHO-MSK-6e55470f-4
0.236
VLA-UCB-00f2c2b3-5
0.235
CHO-MSK-6e55470f-8
0.234
PET-UNK-5eca9d1d-2
0.233
VLA-UCB-00f2c2b3-3
0.233
AGN-NEW-63f62ae9-1
0.231
RAL-THA-6b94ceba-3
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
CHO-MSK-6e55470f-6
0.229
RAL-THA-6b94ceba-2
0.227
CHO-MSK-6e55470f-5
0.227
MAT-POS-f42f3716-7
0.227
CHO-MSK-6e55470f-16
0.227
MAT-POS-f42f3716-3
0.226
DAR-DIA-f6ee7aeb-6
0.225
PET-UNK-5eca9d1d-3
0.225
MAK-UNK-f203cb68-7
0.225
CHO-MSK-6e55470f-10
0.225
KIM-UNI-60f168f5-7
0.224
KIM-UNI-60f168f5-8
0.224
BEN-VAN-5787f7d3-14
0.223
MAT-POS-136e7878-2
0.222
MAK-UNK-9e4a73aa-31
0.222
CHO-MSK-6e55470f-19
0.221
ALP-POS-95b75b4d-11
0.221
KIM-UNI-60f168f5-9
0.220
JAG-UCB-cedd89ab-1
0.220
CHO-MSK-6e55470f-22
0.220
MAT-POS-173a45da-2
0.220
MAR-UCB-ad2ff052-1
0.220
RAL-THA-6b94ceba-4
0.220
PET-UNK-eda34f30-1
0.220
CHO-MSK-6e55470f-13
0.219
PET-UNK-7a31b064-4
0.219
NAU-LAT-0543f7f2-5
0.219
CHO-MSK-6e55470f-21
0.218
MAT-POS-f42f3716-2
0.218
ALP-POS-3fc1724e-7
0.217
MAR-UCB-ad2ff052-3
0.217
DAR-DIA-1d7f034a-1
0.217
CHO-MSK-6e55470f-9
0.216
DAR-DIA-53551c05-3
0.215
MAT-POS-f42f3716-6
0.215
CHO-MSK-6e55470f-18
0.215
KIM-UNI-60f168f5-2
0.215
MAT-POS-c9973a83-1
0.215
NAU-LAT-0543f7f2-3
0.215
NAU-LAT-30527ac5-5
0.215
RAL-THA-6b94ceba-9
0.214
JAN-GHE-f4ca5a00-15
0.214
CHO-MSK-6e55470f-3
0.214
BEN-VAN-5787f7d3-19
0.214
ALP-POS-3fc1724e-5
0.214
WIL-MOD-03b86a88-1
0.214
TRY-UNI-2eddb1ff-7
0.214
KIM-UNI-60f168f5-5
0.214
VLA-UCB-1dbca3b4-4
0.213
ALP-POS-95b75b4d-15
0.213
CHO-MSK-6e55470f-20
0.213
RAL-THA-6b94ceba-11
0.213
BEN-VAN-5787f7d3-15
0.212
EDJ-MED-e66f2cc5-1
0.211
EDJ-MED-49816e9b-4
0.211
KIM-UNI-60f168f5-10
0.211
DAR-DIA-f6ee7aeb-3
0.211
MAT-POS-f42f3716-4
0.211
CHO-MSK-6e55470f-12
0.209