Molecular Properties | |
SMILES: | CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1 |
MW: | 319.368 |
Fraction sp3: | 0.17 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 93.6 |
cLogP: | 3.04758 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
ANT-DIA-3c79be55-1
0.649
DAR-DIA-23aa0b97-1
0.529
MAR-TRE-3159af1a-33
0.518
DAR-DIA-23aa0b97-2
0.517
KAL-WAB-eb347ebe-1
0.500
DAR-DIA-23aa0b97-12
0.482
TRY-UNI-1fd04853-8
0.482
TRY-UNI-1fd04853-6
0.477
TRY-UNI-1fd04853-10
0.467
TRY-UNI-1fd04853-12
0.461
MAR-TRE-3159af1a-9
0.452
MAR-TRE-3159af1a-8
0.447
TRY-UNI-1fd04853-7
0.430
TRY-UNI-1fd04853-5
0.427
NIC-BIO-25446079-3
0.427
NIC-BIO-25446079-1
0.425
TRY-UNI-1fd04853-9
0.422
MAK-UNK-b1917cc8-5
0.419
MAR-TRE-3159af1a-76
0.413
TRY-UNI-1fd04853-11
0.411
MAR-TRE-3159af1a-41
0.398
AAR-POS-d2a4d1df-20
0.398
NIC-BIO-25446079-4
0.385
RED-RED-10c9212c-49
0.383
IND-SYN-3aa4e743-1
0.382
IND-SYN-6c8299e8-5
0.382
NIC-BIO-25446079-2
0.378
NIC-BIO-29f4a211-1
0.372
NAU-LAT-81109c57-7
0.371
MAR-TRE-3159af1a-40
0.371
MAR-TRE-3159af1a-37
0.371
MAR-UCB-195bc32d-13
0.369
NIC-BIO-29f4a211-2
0.361
NIC-BIO-ec630548-1
0.361
SID-ELM-433ea7f3-3
0.360
SWA-SYN-6423ea73-10
0.360
SWA-SYN-d2e6fa14-9
0.360
SAD-SAT-f25ee457-5
0.358
NIC-BIO-ec630548-2
0.357
MAK-UNK-de8f6d00-7
0.355
NIC-BIO-ec630548-4
0.354
ZAC-WAB-2baeb60f-1
0.353
ZAC-WAB-d55a3c2e-1
0.353
NIC-BIO-ec630548-3
0.350
NIC-BIO-96ee2ca4-1
0.350
MAR-TRE-3159af1a-90
0.343
SWA-SYN-6423ea73-4
0.343
SWA-SYN-d2e6fa14-4
0.343
TAM-UNI-c140e31a-5
0.343
TAM-UNI-c140e31a-18
0.343
JON-UNI-57097b3f-2
0.341
MAR-UCB-195bc32d-10
0.341
ASH-UNK-40b46b30-18
0.340
MAK-UNK-de8f6d00-8
0.339
MAR-TRE-3159af1a-66
0.337
TAM-UNI-c140e31a-4
0.336
NIC-BIO-3276ca7f-4
0.333
MAK-UNK-de8f6d00-2
0.333
NIC-BIO-3276ca7f-1
0.333
TAM-UNI-c140e31a-8
0.333
NIC-BIO-96ee2ca4-2
0.333
PET-SGC-fc67af9f-1
0.330
TAM-UNI-c140e31a-17
0.330
SAD-SAT-f25ee457-10
0.330
NIC-BIO-f814dd3d-1
0.330
MAK-UNK-10572812-10
0.328
MAK-UNK-de8f6d00-5
0.327
MAK-UNK-de8f6d00-3
0.327
GAB-FRA-261eb2a6-1
0.327
MAR-TRE-3159af1a-2
0.327
NIC-BIO-3276ca7f-6
0.327
MAK-UNK-51bb34f9-3
0.327
DAR-DIA-23aa0b97-11
0.327
SAD-SAT-f25ee457-6
0.324
MAK-UNK-de8f6d00-1
0.324
NIC-BIO-3276ca7f-5
0.324
MAR-TRE-3159af1a-84
0.324
DAR-DIA-23aa0b97-10
0.323
MAK-UNK-10572812-8
0.322
MAR-TRE-3159af1a-16
0.321
ASH-UNK-40b46b30-14
0.319
ANT-DIA-3c79be55-2
0.318
MAR-TRE-3159af1a-24
0.318
MAR-TRE-3159af1a-70
0.318
PET-SGC-175e168c-1
0.316
TRY-UNI-1fd04853-1
0.316
DOU-UNK-b5326f8f-15
0.316
MAK-UNK-10572812-11
0.314
MAK-UNK-de8f6d00-6
0.313
BEN-VAN-ed886787-13
0.312
MAK-UNK-10572812-13
0.311
MAK-UNK-10572812-9
0.310
MAK-UNK-51bb34f9-2
0.308
MAK-UNK-10572812-2
0.308
SHR-UNK-cde60afe-1
0.307
MAK-UNK-10572812-7
0.306
DUN-NEW-f8ce3686-7
0.306
MAK-UNK-10572812-1
0.306
MAK-UNK-10572812-12
0.305
SID-UNK-90efdc9b-2
0.303