Molecular Properties | |
SMILES: | N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cncc(C#N)c4)ccc32)c1 |
MW: | 364.1 |
Fraction sp3: | 0.05 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 97.85 |
cLogP: | 3.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
diketo group
Filter41_12_dicarbonyl
too many cyano Groups (>1)
Ketone
NAU-LAT-b0463c38-9
0.654
NAU-LAT-b0463c38-6
0.612
LOR-NOR-30067bb9-11
0.419
NAU-LAT-b0463c38-7
0.417
LOR-NOR-c954e7ad-6
0.352
NAU-LAT-b0463c38-1
0.347
MAD-UNK-521a29d8-1
0.337
PAT-UNK-b2d83456-1
0.326
MAT-POS-ee51dedd-1
0.311
NAU-LAT-b0463c38-4
0.296
OLE-CAR-5b17bec5-6
0.293
DAR-DIA-53551c05-5
0.292
SEA-TRI-ec70a9dd-1
0.291
SEA-TRI-f93fcab4-1
0.283
ERI-UCB-a0b0dbcb-14
0.280
ANN-UNI-26382800-5
0.277
MAR-TRE-14ce9fd6-16
0.276
SAD-SAT-24589cd1-1
0.267
RAL-THA-2d450e86-12
0.267
MAR-TRE-14ce9fd6-25
0.265
SAD-SAT-c989feaa-2
0.264
ALP-POS-95b75b4d-12
0.262
LOR-NOR-c954e7ad-1
0.260
TRY-UNI-714a760b-19
0.260
MAR-TRE-1c920f6f-34
0.260
MAR-TRE-14ce9fd6-31
0.258
LOR-NOR-c954e7ad-5
0.256
SAD-SAT-24589cd1-5
0.255
SAD-SAT-24589cd1-3
0.255
DAR-DIA-53551c05-12
0.255
TRY-UNI-714a760b-20
0.253
MAK-UNK-10dfa458-41
0.253
MAK-UNK-748f8b7a-6
0.252
LOR-NEU-c8f11034-9
0.250
LOR-NOR-30067bb9-18
0.250
LOR-NOR-30067bb9-10
0.250
DAR-DIA-53551c05-3
0.248
SAD-SAT-24589cd1-8
0.248
MAK-UNK-10dfa458-40
0.247
DAR-DIA-53551c05-6
0.247
LOR-NEU-c8f11034-5
0.244
DAR-DIA-23aa0b97-3
0.242
SAD-SAT-24589cd1-6
0.241
ALP-POS-95b75b4d-13
0.240
DAR-DIA-23aa0b97-4
0.240
DAR-DIA-23aa0b97-6
0.240
DAR-DIA-23aa0b97-8
0.240
MIC-UNK-e8a42ca9-2
0.239
SAD-SAT-24589cd1-10
0.239
WAR-XCH-bdd24732-19
0.239
MAR-TRE-14ce9fd6-28
0.238
DAR-DIA-53551c05-2
0.238
LOR-NOR-30067bb9-6
0.238
DAR-DIA-23aa0b97-17
0.237
MAR-TRE-14ce9fd6-10
0.237
SAD-SAT-24589cd1-9
0.237
JOE-NOR-ee0d220f-1
0.236
TRY-UNI-9f475305-6
0.234
LOR-NOR-c954e7ad-4
0.233
DAR-DIA-53551c05-10
0.231
MAK-UNK-849bee6c-7
0.231
MIH-UNI-6b9ca91a-5
0.231
JOR-UNI-61e7b1d5-5
0.228
MAK-UNK-748f8b7a-9
0.228
DAR-DIA-53551c05-4
0.227
MIC-UNK-2744a8e2-1
0.226
MAR-TRE-1c920f6f-31
0.224
UNK-UNK-2ede4078-78
0.224
AAR-UNI-c25c2f1e-56
0.221
PAT-UNK-b2d83456-2
0.221
DAR-DIA-0f7b7cd9-5
0.220
MAK-UNK-10dfa458-42
0.220
JAN-UNI-2e92c4b1-1
0.219
MAK-UNK-849bee6c-4
0.218
DAR-DIA-23aa0b97-9
0.217
MAK-UNK-849bee6c-9
0.217
DAR-DIA-23aa0b97-19
0.217
LOR-NOR-30067bb9-9
0.217
LOR-NOR-c954e7ad-3
0.215
TRY-UNI-1fd04853-6
0.215
MAR-TRE-92684b97-9
0.214
DAR-DIA-53551c05-18
0.214
JOR-UNI-61e7b1d5-24
0.214
ADA-UCB-6c2cb422-5
0.213
DAR-DIA-23aa0b97-7
0.212
MIC-UNK-e8a42ca9-1
0.212
MAR-TRE-66ac689e-31
0.212
JOR-UNI-61e7b1d5-9
0.211
CHR-SOS-363cfb78-1
0.211
NIR-THE-c331be7a-2
0.210
DAR-DIA-53551c05-11
0.209
MAK-UNK-987948f6-12
0.209
JOR-UNI-61e7b1d5-12
0.209
DAR-DIA-b80f1cd7-2
0.209
JOR-UNI-61e7b1d5-2
0.208
DAR-DIA-23aa0b97-5
0.208
ANN-UNI-26382800-4
0.208
WAR-XCH-eb7b662f-1
0.208
MAR-TRE-f6f5f473-41
0.208
UNK-CYC-68f84b31-67
0.208