Molecular Properties | |
SMILES: | O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1 |
MW: | 320.392 |
Fraction sp3: | 0.3 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 62.22 |
cLogP: | 3.7279 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
catechol
triple bond
CHR-SOS-6c45c019-1
0.385
CHR-SOS-b301fc01-1
0.382
CHR-SOS-6c45c019-4
0.363
WAR-XCH-e55cba98-13
0.361
CHR-SOS-6c45c019-7
0.356
WAR-XCH-bdd24732-43
0.354
WAR-XCH-b0339bbe-16
0.352
WAR-XCH-b0339bbe-13
0.348
CHR-SOS-6c45c019-10
0.348
WAR-XCH-bdd24732-44
0.337
WAR-XCH-bdd24732-42
0.337
WAR-XCH-e55cba98-4
0.333
WAR-XCH-e55cba98-12
0.333
WAR-XCH-79d12f6e-16
0.330
WAR-XCH-e55cba98-1
0.326
WAR-XCH-bdd24732-35
0.316
WAR-XCH-79d12f6e-15
0.313
WAR-XCH-e55cba98-8
0.312
WAR-XCH-bdd24732-21
0.304
WAR-XCH-bdd24732-45
0.304
WAR-XCH-bdd24732-41
0.298
WAR-XCH-e55cba98-2
0.290
MAR-TRE-1c920f6f-3
0.281
SWA-SYN-6423ea73-1
0.268
SWA-SYN-d2e6fa14-1
0.268
AAR-POS-0daf6b7e-6
0.256
MAR-TRE-6a44bbf2-15
0.256
MAK-UNK-3f402c2b-19
0.256
CHR-SOS-b301fc01-6
0.255
SWA-SYN-d2e6fa14-3
0.253
SWA-SYN-6423ea73-3
0.253
CHR-SOS-b301fc01-7
0.253
MAR-TRE-14ce9fd6-36
0.245
AAR-POS-0daf6b7e-22
0.243
CHR-SOS-54d5cf3e-6
0.238
CHR-SOS-54d5cf3e-8
0.235
CHR-SOS-b301fc01-4
0.235
MAR-TRE-3159af1a-41
0.235
MAT-POS-590ac91e-27
0.233
CHR-SOS-6c45c019-13
0.233
CHR-SOS-54d5cf3e-5
0.231
CHR-SOS-54d5cf3e-7
0.230
CHR-SOS-b301fc01-2
0.229
JAR-IMP-ed466bb3-17
0.229
MAK-UNK-a7992eb3-8
0.228
CHR-SOS-6c45c019-2
0.228
SID-ELM-8b394441-2
0.227
CHR-SOS-59746812-5
0.226
MAR-TRE-7f7bb9f0-95
0.223
MAK-UNK-a7992eb3-9
0.220
MAR-TRE-b77b7921-30
0.220
MED-UNK-e6e8ef8a-6
0.218
MAR-TRE-d0525fbf-78
0.218
MAR-TRE-04c86cea-86
0.217
SAD-SAT-5b1897b2-3
0.217
MAK-UNK-1bb0b7ee-1
0.217
ASH-UNK-40b46b30-11
0.216
NJA-MAN-b8640440-16
0.214
CHR-SOS-b301fc01-3
0.214
NJA-MAN-b9fb953f-4
0.214
NJA-MAN-b8640440-48
0.214
CHR-SOS-54d5cf3e-2
0.214
CHR-SOS-6c45c019-14
0.214
SWA-SYN-d2e6fa14-2
0.213
MAT-POS-b5746674-49
0.213
SID-ELM-8b394441-4
0.213
SWA-SYN-6423ea73-2
0.213
MAR-TRE-2fd8122f-32
0.212
MAK-UNK-a7b37c5e-3
0.212
MAR-TRE-a3327163-18
0.212
ALP-POS-95b75b4d-6
0.211
DRA-CSI-0a78d9ba-13
0.211
JAR-IMP-ed466bb3-12
0.211
CHR-SOS-b301fc01-5
0.210
NJA-MAN-b8640440-19
0.210
DAR-DIA-03336633-14
0.210
CHR-SOS-54d5cf3e-4
0.210
MAR-TRE-1c920f6f-75
0.209
PET-SGC-1fc12be1-1
0.209
CHR-SOS-70e4c98a-1
0.208
NJA-MAN-b8640440-18
0.208
CHR-SOS-6c45c019-5
0.208
MAK-UNK-1bb0b7ee-3
0.208
BEN-DND-93268d01-4
0.207
NJA-MAN-b8640440-5
0.206
NJA-MAN-b9fb953f-6
0.206
NJA-MAN-b8640440-6
0.206
MAR-TRE-1c920f6f-74
0.206
CHR-SOS-6c45c019-3
0.206
CHR-SOS-6c45c019-15
0.206
DAR-DIA-0cde14eb-45
0.206
CHR-SOS-59746812-6
0.204
MAR-TRE-f6f5f473-51
0.204
CHR-SOS-70e4c98a-2
0.204
NJA-MAN-00c90aa2-7
0.204
AAR-POS-0daf6b7e-37
0.203
AAR-POS-0daf6b7e-20
0.203
JON-UIO-066ce08b-3
0.202
ANT-DIA-3c79be55-2
0.202
MAR-TRE-aca67d11-6
0.202