Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1 |
MW: | 306.373 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 89.42 |
cLogP: | 2.91598 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-5
GAB-REV-df64cf17-2
0.548
GAB-REV-df64cf17-22
0.529
GAB-REV-df64cf17-7
0.505
GAB-REV-df64cf17-3
0.418
GAB-REV-df64cf17-18
0.387
GAB-REV-df64cf17-4
0.385
GAB-REV-df64cf17-20
0.381
GAB-REV-df64cf17-13
0.380
NIR-THE-0d6461ce-7
0.351
PET-SGC-0f1d26ed-1
0.344
TRY-UNI-1fd04853-2
0.344
JOR-UNI-61e7b1d5-1
0.344
MAK-UNK-516d8086-18
0.337
GAB-REV-df64cf17-5
0.327
MAK-UNK-516d8086-25
0.317
GAB-REV-df64cf17-12
0.313
GAB-REV-df64cf17-1
0.312
LIZ-THE-7023c732-2
0.307
MAK-UNK-148caf23-4
0.305
GAB-REV-df64cf17-21
0.299
PET-SGC-90aed325-1
0.299
BEN-DND-362d364a-6
0.299
GAB-REV-df64cf17-8
0.297
SID-ELM-433ea7f3-3
0.296
PET-SGC-9a4d8c0f-1
0.294
MAK-UNK-516d8086-9
0.290
MAK-UNK-516d8086-13
0.287
SAD-SAT-cefd50cc-10
0.286
JAN-UNI-2e92c4b1-4
0.286
MAK-UNK-516d8086-3
0.284
GAB-REV-df64cf17-19
0.284
GAB-REV-df64cf17-11
0.282
DAR-DIA-fb20be43-4
0.281
BRU-LEF-ae0885ba-1
0.281
PAU-UNI-52c0427f-1
0.281
SID-ELM-433ea7f3-4
0.280
JAN-GHE-fd8d85a5-1
0.280
SID-ELM-433ea7f3-1
0.278
PET-SGC-f147f0b6-1
0.278
MAK-UNK-516d8086-5
0.277
SID-ELM-433ea7f3-2
0.277
MAK-UNK-516d8086-20
0.275
AAR-POS-d2a4d1df-5
0.273
MAK-UNK-516d8086-19
0.272
PET-SGC-175e168c-1
0.270
TRY-UNI-1fd04853-1
0.270
GAB-REV-df64cf17-15
0.270
JAN-UNI-2e92c4b1-5
0.269
JAN-UNI-2e92c4b1-3
0.269
PET-SGC-39d74636-2
0.269
GAB-REV-df64cf17-17
0.268
GAB-REV-df64cf17-9
0.265
MAK-UNK-516d8086-21
0.265
MAK-UNK-ec98eaf6-22
0.262
GAB-REV-df64cf17-16
0.262
JAN-GHE-fd8d85a5-6
0.260
JAN-GHE-fd8d85a5-11
0.258
MAK-UNK-516d8086-7
0.257
NIR-THE-0d6461ce-6
0.257
MAK-UNK-ec98eaf6-37
0.257
JAN-GHE-fd8d85a5-5
0.255
PET-SGC-34dcf0dc-1
0.255
JAN-GHE-fd8d85a5-4
0.253
PAU-WEI-f734c343-3
0.252
MED-COV-4280ac29-34
0.250
GAB-REV-df64cf17-14
0.250
JOR-UNI-61e7b1d5-29
0.250
JOR-UNI-61e7b1d5-27
0.248
JOR-UNI-61e7b1d5-8
0.245
MAK-UNK-516d8086-11
0.245
JOR-UNI-61e7b1d5-13
0.243
MAK-UNK-516d8086-1
0.243
THO-SYG-98fc3427-6
0.242
GAB-REV-4a4e2ff3-9
0.241
JOR-UNI-61e7b1d5-15
0.241
JOR-UNI-61e7b1d5-19
0.241
MAK-UNK-516d8086-8
0.238
THO-SYG-98fc3427-5
0.237
BEN-DND-61647d40-7
0.237
MAK-UNK-516d8086-10
0.236
MAK-UNK-ec98eaf6-15
0.235
BEN-DND-362d364a-3
0.234
THO-SYG-98fc3427-7
0.233
JOR-UNI-61e7b1d5-17
0.233
MAK-UNK-516d8086-17
0.231
ANT-DIA-b7f58f21-8
0.231
THO-SYG-98fc3427-4
0.231
JOR-UNI-61e7b1d5-4
0.231
ROB-UNI-b2e39629-1
0.231
LIZ-THE-7023c732-1
0.231
GAB-REV-df64cf17-10
0.229
PET-SGC-0f1d26ed-2
0.229
MAK-UNK-516d8086-32
0.229
JOR-UNI-61e7b1d5-23
0.227
JOR-UNI-61e7b1d5-31
0.227
JOR-UNI-61e7b1d5-21
0.226
VLA-UCB-00f2c2b3-2
0.225
JOR-UNI-61e7b1d5-25
0.223
ALV-UNI-7ff1a6f9-23
0.222
GAB-REV-4a4e2ff3-12
0.221