Molecular Properties | |
SMILES: | COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1 |
MW: | 427.11 |
Fraction sp3: | 0.08 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 67.91 |
cLogP: | 5.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-d6e5861b-6
0.793
DAR-DIA-d6e5861b-5
0.760
DAR-DIA-d6e5861b-9
0.667
DAR-DIA-d6e5861b-2
0.536
DAR-DIA-d6e5861b-1
0.517
DAR-DIA-d6e5861b-8
0.514
DAR-DIA-d6e5861b-7
0.496
ADA-UCB-6c2cb422-5
0.365
DAR-DIA-d6e5861b-4
0.344
DAR-DIA-d6e5861b-3
0.333
PET-UNK-94460c07-3
0.305
MAT-POS-6c3d76b3-1
0.288
MAT-POS-0d6fb2dd-1
0.288
PET-UNK-94460c07-4
0.288
BEN-VAN-5787f7d3-8
0.279
MAK-UNK-9e4a73aa-31
0.277
PET-UNK-5eca9d1d-1
0.273
BEN-VAN-5787f7d3-14
0.272
CHO-MSK-6e55470f-23
0.271
VLA-UCB-00f2c2b3-5
0.271
MAT-POS-c9973a83-1
0.271
ADA-UCB-6c2cb422-6
0.270
GER-UNI-cfb91824-1
0.270
PET-UNK-5eca9d1d-2
0.269
DAR-DIA-53551c05-7
0.266
PET-UNK-7a31b064-4
0.261
BEN-VAN-5787f7d3-9
0.260
IND-SYN-2c708b29-1
0.258
VLA-UCB-1dbca3b4-4
0.257
ADA-UCB-6c2cb422-7
0.256
JAG-UCB-cedd89ab-1
0.255
BEN-VAN-5787f7d3-6
0.254
MAT-POS-136e7878-2
0.252
PET-UNK-5eca9d1d-3
0.248
BEN-VAN-5787f7d3-7
0.246
MAT-POS-f42f3716-3
0.246
MAK-UNK-f203cb68-7
0.246
AGN-NEW-891393a6-1
0.245
DAR-DIA-f6ee7aeb-3
0.245
VLA-UNK-792b5d03-1
0.244
EDJ-MED-e66f2cc5-1
0.243
NAU-LAT-0543f7f2-2
0.242
AGN-NEW-63f62ae9-1
0.242
PET-UNK-eda34f30-1
0.241
VLA-UNK-792b5d03-3
0.241
BEN-VAN-5787f7d3-15
0.239
VLA-UNK-792b5d03-2
0.237
ALP-POS-3fc1724e-7
0.236
BEN-VAN-5787f7d3-4
0.236
NAU-LAT-0543f7f2-1
0.235
DAR-DIA-53551c05-3
0.235
PET-UNK-7a31b064-3
0.235
DAR-DIA-f6ee7aeb-2
0.232
ALP-POS-95b75b4d-11
0.232
EDJ-MED-49816e9b-4
0.232
STE-UNK-4e3fa4d2-1
0.231
CHO-MSK-6e55470f-20
0.231
DAR-DIA-2964957d-8
0.230
MAR-UCB-ad2ff052-1
0.230
MAT-POS-f42f3716-7
0.228
MIC-UNK-e8a42ca9-2
0.228
MAT-POS-f42f3716-2
0.228
CHO-MSK-6e55470f-16
0.227
BEN-VAN-5787f7d3-18
0.227
KIM-UNI-60f168f5-2
0.227
DAN-RED-da448e80-13
0.226
CHR-SOS-363cfb78-7
0.226
ALP-POS-95b75b4d-12
0.226
BEN-VAN-5787f7d3-10
0.225
JAN-GHE-83b26c96-24
0.224
BEN-VAN-5787f7d3-5
0.224
BEN-VAN-5787f7d3-16
0.224
MAT-POS-ea426761-57
0.223
MIC-UNK-e8a42ca9-1
0.222
BEN-VAN-5787f7d3-19
0.222
PET-UNK-bbe8d7ff-2
0.221
MAR-TRE-e86a56b5-23
0.220
EDJ-MED-e58735b6-1
0.220
JAN-GHE-83b26c96-25
0.220
CHO-MSK-6e55470f-22
0.220
MAT-POS-fa06b69f-1
0.219
MAT-POS-ea426761-9
0.219
EDG-MED-0da5ad92-5
0.218
RAL-THA-6b94ceba-2
0.218
DAR-DIA-5d6f1b43-33
0.217
DAR-DIA-56cf811e-4
0.217
BEN-VAN-5787f7d3-17
0.216
AGN-NEW-891393a6-4
0.216
DOU-UNK-b5326f8f-4
0.216
TRY-UNI-69298daf-2
0.215
DAR-DIA-53551c05-4
0.215
RAL-THA-901e9a10-5
0.215
MAT-POS-f42f3716-6
0.215
ALP-POS-3fc1724e-6
0.215
CHR-SOS-363cfb78-6
0.214
JAN-GHE-83b26c96-10
0.214
ASH-SAT-43770c7d-9
0.214
WIL-MOD-03b86a88-2
0.214
MAR-TRE-6c5ef77a-96
0.214
ARI-TAT-5792557e-12
0.213