Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1C(=O)NCc1ccc2cn[nH]c2c1 |
MW: | 320.356 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 106.49 |
cLogP: | 2.19138 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-5
GAB-REV-df64cf17-6
0.505
GAB-REV-df64cf17-3
0.426
GAB-REV-df64cf17-2
0.421
SAD-SAT-cefd50cc-10
0.409
GAB-REV-df64cf17-4
0.380
GAB-REV-df64cf17-5
0.337
GAB-REV-df64cf17-12
0.337
JAN-GHE-fd8d85a5-1
0.333
BRU-LEF-ae0885ba-1
0.320
DAR-DIA-fb20be43-4
0.320
PAU-UNI-52c0427f-1
0.320
MAK-UNK-516d8086-13
0.311
MAK-UNK-516d8086-3
0.308
GAB-REV-df64cf17-19
0.308
GAB-REV-df64cf17-20
0.299
JAN-UNI-2e92c4b1-4
0.298
GAB-REV-df64cf17-1
0.297
JAN-GHE-fd8d85a5-6
0.297
JAN-GHE-fd8d85a5-11
0.296
JAN-UNI-2e92c4b1-5
0.295
GAB-REV-df64cf17-13
0.294
NIR-THE-0d6461ce-7
0.294
JAN-GHE-fd8d85a5-5
0.293
PET-SGC-9a4d8c0f-1
0.292
LIZ-THE-7023c732-2
0.290
PET-SGC-f147f0b6-1
0.290
JAN-GHE-fd8d85a5-4
0.290
MAK-UNK-516d8086-25
0.290
MAK-UNK-516d8086-5
0.288
MAK-UNK-516d8086-9
0.288
PET-SGC-0f1d26ed-1
0.286
MAK-UNK-ec98eaf6-22
0.286
GAB-REV-df64cf17-8
0.283
PET-SGC-90aed325-1
0.283
BEN-DND-362d364a-6
0.283
PET-SGC-175e168c-1
0.282
NIR-THE-0d6461ce-6
0.282
TRY-UNI-1fd04853-1
0.282
MAK-UNK-516d8086-11
0.280
PET-SGC-34dcf0dc-1
0.280
GAB-REV-df64cf17-9
0.277
GAB-REV-df64cf17-18
0.276
GAB-REV-df64cf17-10
0.275
JOR-UNI-61e7b1d5-1
0.275
TRY-UNI-1fd04853-2
0.275
GAB-REV-4a4e2ff3-9
0.274
AAR-POS-d2a4d1df-5
0.272
MAK-UNK-516d8086-18
0.271
MAK-UNK-516d8086-19
0.271
GAB-REV-df64cf17-15
0.269
MAK-UNK-516d8086-7
0.269
MAK-UNK-ec98eaf6-37
0.269
JAN-UNI-2e92c4b1-3
0.268
PET-SGC-39d74636-2
0.268
MAK-UNK-516d8086-1
0.267
MAK-UNK-516d8086-21
0.264
PAU-WEI-f734c343-3
0.263
AAR-UNI-c25c2f1e-56
0.262
MAK-UNK-516d8086-8
0.262
GAB-REV-df64cf17-22
0.262
GAB-REV-df64cf17-14
0.261
MED-COV-4280ac29-34
0.261
GAB-REV-df64cf17-21
0.260
MAK-UNK-516d8086-10
0.259
GAB-REV-df64cf17-11
0.257
JOR-UNI-61e7b1d5-8
0.257
MAR-TRE-92684b97-11
0.255
GAB-REV-df64cf17-17
0.255
MAK-UNK-516d8086-17
0.255
MAK-UNK-516d8086-23
0.255
MAR-TRE-66ac689e-12
0.253
MAK-UNK-516d8086-32
0.252
JOR-UNI-61e7b1d5-29
0.250
MAK-UNK-516d8086-20
0.250
SID-ELM-433ea7f3-4
0.248
JOR-UNI-61e7b1d5-27
0.248
GAB-REV-4a4e2ff3-17
0.246
BEN-DND-362d364a-3
0.244
THO-SYG-98fc3427-7
0.244
JOR-UNI-61e7b1d5-17
0.244
JOR-UNI-61e7b1d5-13
0.244
SID-ELM-433ea7f3-1
0.243
MAR-TRE-e82e6c98-25
0.243
TRY-UNI-1fd04853-6
0.243
SID-ELM-433ea7f3-3
0.242
THO-SYG-98fc3427-6
0.242
THO-SYG-98fc3427-4
0.242
JOR-UNI-61e7b1d5-15
0.242
JOR-UNI-61e7b1d5-4
0.242
JOR-UNI-61e7b1d5-19
0.242
BAR-COM-4e090d3a-49
0.240
JOR-UNI-61e7b1d5-11
0.240
MAR-TRE-8190bb11-13
0.240
GAB-REV-df64cf17-16
0.239
MAR-TRE-8190bb11-34
0.238
VLA-UCB-00f2c2b3-2
0.238
BEN-BAS-0534ec5c-1
0.238
THO-SYG-98fc3427-5
0.238
JOR-UNI-61e7b1d5-31
0.238
KIM-UNI-7d12df64-2
0.238