Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CNc1ccno1 |
MW: | 243.27 |
Fraction sp3: | 0.25 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 86.77 |
cLogP: | 1.98518 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JAN-UNI-2e92c4b1-5
0.609
GAB-REV-df64cf17-15
0.474
GAB-REV-df64cf17-9
0.473
PET-SGC-9a4d8c0f-1
0.439
PET-SGC-f147f0b6-1
0.429
PET-SGC-90aed325-1
0.420
BEN-DND-362d364a-6
0.420
MAK-UNK-516d8086-9
0.407
JAN-GHE-fd8d85a5-5
0.403
TRY-UNI-1fd04853-1
0.400
PET-SGC-175e168c-1
0.400
JAN-UNI-2e92c4b1-3
0.392
PET-SGC-39d74636-2
0.392
MAK-UNK-516d8086-21
0.390
JAN-GHE-fd8d85a5-1
0.387
DAR-DIA-fb20be43-4
0.385
PAU-UNI-52c0427f-1
0.385
BRU-LEF-ae0885ba-1
0.385
NIR-THE-0d6461ce-6
0.383
GAB-REV-df64cf17-19
0.381
MAK-UNK-516d8086-3
0.381
MAK-UNK-516d8086-19
0.381
MAK-UNK-516d8086-5
0.373
GAB-REV-df64cf17-21
0.370
GAB-REV-df64cf17-1
0.370
MAK-UNK-516d8086-13
0.369
MAK-UNK-516d8086-20
0.369
JAN-GHE-fd8d85a5-4
0.362
MAK-UNK-ec98eaf6-37
0.360
MAK-UNK-516d8086-25
0.356
JAN-GHE-fd8d85a5-6
0.354
MAK-UNK-ec98eaf6-22
0.353
JAN-GHE-fd8d85a5-11
0.338
LIZ-THE-7023c732-2
0.333
GAB-REV-df64cf17-18
0.326
PET-SGC-0f1d26ed-1
0.325
SAD-SAT-cefd50cc-10
0.321
MAK-UNK-516d8086-7
0.318
AAR-POS-d2a4d1df-5
0.317
GAB-REV-df64cf17-17
0.317
THO-SYG-98fc3427-7
0.317
THO-SYG-98fc3427-4
0.316
MAK-UNK-516d8086-11
0.315
JOR-UNI-61e7b1d5-1
0.310
TRY-UNI-1fd04853-2
0.310
GAB-REV-df64cf17-22
0.307
GAB-REV-df64cf17-16
0.307
MAR-UNI-9d4da90d-2
0.306
MAK-UNK-516d8086-10
0.303
PET-SGC-34dcf0dc-1
0.301
GAB-REV-df64cf17-7
0.298
THO-SYG-98fc3427-5
0.297
MAK-UNK-516d8086-17
0.297
GAB-REV-df64cf17-20
0.293
GAB-REV-df64cf17-2
0.292
JOR-UNI-61e7b1d5-4
0.290
MAK-UNK-516d8086-18
0.289
GAB-REV-df64cf17-8
0.289
THO-SYG-98fc3427-6
0.288
NIR-THE-0d6461ce-7
0.287
GAB-REV-df64cf17-13
0.287
GAB-REV-df64cf17-6
0.286
GAB-REV-df64cf17-11
0.286
JOR-UNI-61e7b1d5-8
0.284
MAK-UNK-516d8086-1
0.284
GAB-REV-df64cf17-4
0.283
SID-ELM-433ea7f3-1
0.281
GAB-REV-df64cf17-3
0.281
JOR-UNI-61e7b1d5-13
0.280
SID-ELM-433ea7f3-2
0.280
GAB-REV-df64cf17-10
0.280
JOR-UNI-61e7b1d5-17
0.279
PAU-WEI-f734c343-3
0.278
BEN-DND-362d364a-3
0.278
GAB-REV-df64cf17-12
0.278
JOR-UNI-61e7b1d5-15
0.277
LIZ-THE-7023c732-1
0.276
MED-COV-4280ac29-34
0.276
JOR-UNI-61e7b1d5-21
0.273
JOR-UNI-61e7b1d5-11
0.273
JOR-UNI-61e7b1d5-23
0.272
SID-ELM-433ea7f3-4
0.271
JOR-UNI-61e7b1d5-19
0.265
MAK-UNK-516d8086-8
0.264
GAB-REV-df64cf17-14
0.263
JOR-UNI-61e7b1d5-6
0.262
JOR-UNI-61e7b1d5-29
0.262
JOR-UNI-61e7b1d5-27
0.260
JOR-UNI-61e7b1d5-31
0.260
JOR-UNI-61e7b1d5-25
0.255
DAR-DIA-fb20be43-1
0.253
MAK-UNK-516d8086-32
0.253
SID-ELM-433ea7f3-3
0.252
MAK-UNK-148caf23-4
0.252
MAK-UNK-ec98eaf6-15
0.245
MAK-UNK-516d8086-2
0.244
ANT-DIA-b7f58f21-8
0.244
ROB-UNI-b2e39629-1
0.244
PET-SGC-0f1d26ed-2
0.241
JOH-UNK-14e6adc5-6
0.241