Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1 |
MW: | 323.425 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 64.84 |
cLogP: | 4.0711 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-5
GAB-REV-df64cf17-17
0.500
GAB-REV-df64cf17-16
0.429
GAB-REV-df64cf17-4
0.385
GAB-REV-df64cf17-10
0.381
PET-SGC-f147f0b6-1
0.337
JOR-UNI-61e7b1d5-4
0.321
JOR-UNI-61e7b1d5-15
0.321
JOR-UNI-61e7b1d5-23
0.315
JOR-UNI-61e7b1d5-13
0.312
JOR-UNI-61e7b1d5-6
0.306
JOR-UNI-61e7b1d5-29
0.306
JOR-UNI-61e7b1d5-8
0.305
MAR-TRE-8190bb11-94
0.302
JOR-UNI-61e7b1d5-17
0.298
JOR-UNI-61e7b1d5-19
0.297
JOR-UNI-61e7b1d5-21
0.294
LIZ-THE-7023c732-2
0.292
JOR-UNI-61e7b1d5-27
0.292
JOR-UNI-61e7b1d5-31
0.292
GAB-REV-df64cf17-3
0.290
GAB-REV-df64cf17-2
0.287
JOR-UNI-61e7b1d5-25
0.287
GAB-REV-df64cf17-21
0.286
JAN-UNI-2e92c4b1-4
0.286
GAB-REV-df64cf17-8
0.284
GAB-REV-df64cf17-15
0.283
GAB-REV-df64cf17-6
0.282
PAU-UNI-52c0427f-1
0.281
BRU-LEF-ae0885ba-1
0.281
DAR-DIA-fb20be43-4
0.281
JAN-GHE-fd8d85a5-1
0.280
PET-SGC-9a4d8c0f-1
0.279
PAU-WEI-f734c343-3
0.275
GAB-REV-df64cf17-12
0.275
GAB-REV-df64cf17-22
0.275
WIL-UNI-2a57d06c-26
0.273
JOR-UNI-61e7b1d5-11
0.270
TRY-UNI-1fd04853-1
0.270
PET-SGC-175e168c-1
0.270
GAB-REV-df64cf17-13
0.270
NIR-THE-0d6461ce-7
0.270
MAK-UNK-516d8086-7
0.270
BEN-DND-362d364a-6
0.270
PET-SGC-90aed325-1
0.270
PET-SGC-39d74636-2
0.269
JAN-UNI-2e92c4b1-3
0.269
GAB-REV-df64cf17-9
0.265
JAN-GHE-fd8d85a5-4
0.265
THO-SYG-98fc3427-7
0.265
THO-SYG-98fc3427-4
0.263
THO-SYG-98fc3427-6
0.263
TRY-UNI-1fd04853-2
0.263
GAB-REV-df64cf17-14
0.262
MED-COV-4280ac29-34
0.261
PET-SGC-0f1d26ed-1
0.260
GAB-REV-df64cf17-1
0.260
SAD-SAT-cefd50cc-10
0.260
JAN-GHE-fd8d85a5-6
0.260
MAK-UNK-516d8086-19
0.260
THO-SYG-98fc3427-5
0.259
NIR-THE-0d6461ce-6
0.257
GAB-REV-df64cf17-7
0.257
AAR-POS-d2a4d1df-5
0.256
JAN-UNI-2e92c4b1-5
0.255
MAK-UNK-516d8086-25
0.255
GAB-REV-df64cf17-18
0.252
GAB-REV-df64cf17-20
0.252
JOR-UNI-61e7b1d5-1
0.250
MAK-UNK-516d8086-18
0.248
GAB-REV-df64cf17-19
0.248
MAK-UNK-516d8086-3
0.248
SID-ELM-433ea7f3-1
0.243
PET-SGC-34dcf0dc-1
0.242
JAN-GHE-fd8d85a5-5
0.242
MAK-UNK-516d8086-21
0.240
MAK-UNK-516d8086-5
0.240
MAK-UNK-516d8086-9
0.240
MAK-UNK-516d8086-13
0.238
MAK-UNK-516d8086-20
0.238
JAN-GHE-fd8d85a5-11
0.232
LIZ-THE-7023c732-1
0.231
SID-ELM-433ea7f3-4
0.228
SAD-SAT-f25ee457-9
0.227
MAK-UNK-ec98eaf6-22
0.226
MAK-UNK-ec98eaf6-15
0.225
MAK-UNK-7732b35b-33
0.225
NIR-THE-ed286faa-2
0.224
MAK-UNK-ec98eaf6-37
0.222
WIL-UNI-2a57d06c-35
0.221
MAK-UNK-9955b1f3-5
0.218
MAR-TRE-14ce9fd6-55
0.216
BEN-DND-362d364a-3
0.214
MAK-UNK-7732b35b-32
0.213
SID-ELM-433ea7f3-2
0.212
SID-ELM-433ea7f3-3
0.211
MAK-UNK-af83ef51-26
0.210
MAK-UNK-516d8086-23
0.209
BRU-THA-92256091-66
0.209
MAK-UNK-516d8086-1
0.208
ALP-POS-780445ae-6
0.206