Molecular Properties | |
SMILES: | CC#Cc1ncc(N(C(=O)CC(C)C)c2cccnc2)[nH]1 |
MW: | 282.347 |
Fraction sp3: | 0.31 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 61.88 |
cLogP: | 2.8869 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
AAR-POS-d2a4d1df-11
IAN-BAS-5ff43d1c-1
0.301
MAK-UNK-2c1752f0-2
0.290
IAN-BAS-a0d88a3d-1
0.288
MAR-TRE-87acfbcc-66
0.284
BEN-BAS-ec4a2f8b-1
0.283
JAC-SHE-fc18d444-1
0.283
WIL-UNI-5578df48-6
0.275
DAN-PUR-3907f623-3
0.271
LEO-EVO-0d2ed6fc-3
0.269
MAR-TRE-4f781e27-29
0.267
WIL-UNI-5578df48-7
0.267
DAR-DIA-fc970077-14
0.264
IAN-BAS-a5a0ad12-1
0.260
EMI-TUK-b780fc43-2
0.259
BEN-DND-61647d40-7
0.258
WIL-UNI-5578df48-5
0.258
LON-WEI-adc59df6-72
0.258
THO-SYG-f9b2970d-3
0.258
THO-SYG-f9b2970d-8
0.252
THO-SYG-f9b2970d-4
0.250
PAU-WEI-d9f77348-1
0.250
PAU-WEI-5b8d5051-2
0.248
KEI-TRE-d5e2018a-29
0.247
KEI-TRE-d5e2018a-69
0.247
MAR-TRE-85681e92-95
0.247
BAR-COM-5694a99d-4
0.245
JAN-GHE-83b26c96-16
0.244
MIC-SGC-657978c3-7
0.244
DAR-DIA-fc970077-9
0.244
MAK-UNK-ca11b4f7-1
0.243
MAR-TRE-9d18ae8c-37
0.242
KEI-TRE-d5e2018a-81
0.242
KEI-TRE-d5e2018a-17
0.242
MAR-TRE-87acfbcc-17
0.242
PET-UNK-e8c7a26f-2
0.242
WIL-UNI-5578df48-2
0.241
THO-SYG-f9b2970d-6
0.240
BEN-BAS-589c65df-1
0.240
MAR-TRE-c8530538-66
0.240
KEI-TRE-d5e2018a-42
0.239
JOH-IMS-62aeb97d-2
0.238
THO-SYG-f9b2970d-7
0.238
JOR-UNI-61e7b1d5-28
0.238
MAR-TRE-85681e92-35
0.237
BEN-BAS-bba3cb69-1
0.237
MAR-TRE-4f781e27-68
0.237
MIC-SGC-657978c3-5
0.237
MAR-TRE-67513f76-73
0.236
LON-WEI-adc59df6-87
0.236
JOR-UNI-61e7b1d5-29
0.234
KEI-TRE-d5e2018a-25
0.234
MAK-UNK-f0bfc2e0-1
0.234
LON-WEI-adc59df6-65
0.234
MAR-TRE-2fd8122f-69
0.233
LON-WEI-adc59df6-74
0.233
WIL-UNI-5578df48-39
0.233
SEA-TRI-8ad086cf-1
0.233
NIM-UNI-bb9030bf-4
0.233
MAT-POS-590ac91e-11
0.232
KEI-TRE-d5e2018a-55
0.232
MAR-TRE-a9136c7b-82
0.232
JOR-UNI-61e7b1d5-1
0.232
MAR-TRE-d0525fbf-64
0.232
WIL-UNI-5578df48-34
0.232
TRY-UNI-69298daf-6
0.231
LON-WEI-adc59df6-103
0.231
MAR-TRE-9c797165-52
0.231
AUS-ARG-7cfdce8f-1
0.231
NJA-MAN-00c90aa2-43
0.230
MAR-TRE-87acfbcc-39
0.230
MAK-UNK-ca11b4f7-3
0.230
JAN-GHE-76def03c-3
0.229
MAR-TRE-4f781e27-20
0.229
KEI-TRE-d5e2018a-24
0.229
KEI-TRE-d5e2018a-19
0.229
JOR-UNI-61e7b1d5-8
0.229
MAR-TRE-9d18ae8c-57
0.228
MAR-TRE-67513f76-32
0.228
KEI-TRE-d5e2018a-99
0.228
SAD-SAT-689b7d5a-10
0.228
WIL-UNI-5578df48-1
0.227
WIL-UNI-5578df48-8
0.227
BEN-BAS-edf2ae6d-1
0.227
JOH-IMS-62aeb97d-5
0.227
JOR-UNI-61e7b1d5-14
0.226
MAK-UNK-c749d764-23
0.226
LON-WEI-adc59df6-69
0.225
PRA-FNM-52fd7fdf-1
0.225
JOR-UNI-61e7b1d5-15
0.225
BRU-THA-92256091-21
0.225
MAR-TRE-87acfbcc-69
0.225
MAR-TRE-8190bb11-97
0.225
BEN-DND-61647d40-17
0.225
MAR-TRE-2fd8122f-51
0.224
KEI-TRE-d5e2018a-80
0.224
KEI-TRE-d5e2018a-34
0.224
ALP-POS-84f19ead-1
0.224
WIL-UNI-de614146-5
0.224
MAR-TRE-87acfbcc-26
0.224
NIM-UNI-bb9030bf-5
0.224