Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CNc1cc(O)no1 |
MW: | 259.269 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 107.0 |
cLogP: | 1.69078 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JAN-UNI-2e92c4b1-4
0.609
GAB-REV-df64cf17-15
0.468
PET-SGC-9a4d8c0f-1
0.455
GAB-REV-df64cf17-9
0.447
JAN-UNI-2e92c4b1-3
0.425
PET-SGC-39d74636-2
0.425
JAN-GHE-fd8d85a5-1
0.419
BRU-LEF-ae0885ba-1
0.416
PAU-UNI-52c0427f-1
0.416
DAR-DIA-fb20be43-4
0.416
PET-SGC-90aed325-1
0.414
BEN-DND-362d364a-6
0.414
PET-SGC-f147f0b6-1
0.403
JAN-GHE-fd8d85a5-5
0.397
JAN-GHE-fd8d85a5-6
0.383
MAK-UNK-ec98eaf6-22
0.381
PET-SGC-175e168c-1
0.378
TRY-UNI-1fd04853-1
0.378
NIR-THE-0d6461ce-6
0.378
JAN-GHE-fd8d85a5-4
0.375
MAK-UNK-516d8086-21
0.369
GAB-REV-df64cf17-1
0.366
MAK-UNK-516d8086-9
0.353
JAN-GHE-fd8d85a5-11
0.350
GAB-REV-df64cf17-21
0.349
MAK-UNK-ec98eaf6-37
0.341
GAB-REV-df64cf17-18
0.337
MAK-UNK-516d8086-5
0.337
MAK-UNK-516d8086-13
0.333
MAK-UNK-516d8086-20
0.333
GAB-REV-df64cf17-19
0.330
MAK-UNK-516d8086-3
0.330
MAK-UNK-516d8086-19
0.330
PET-SGC-34dcf0dc-1
0.329
MAK-UNK-516d8086-25
0.322
PET-SGC-0f1d26ed-1
0.321
THO-SYG-98fc3427-4
0.313
LIZ-THE-7023c732-2
0.312
SAD-SAT-cefd50cc-10
0.302
MAR-UNI-9d4da90d-2
0.301
THO-SYG-98fc3427-7
0.301
NIR-THE-0d6461ce-7
0.299
GAB-REV-df64cf17-7
0.295
THO-SYG-98fc3427-5
0.294
AAR-POS-d2a4d1df-5
0.292
SID-ELM-433ea7f3-1
0.292
JOR-UNI-61e7b1d5-1
0.291
TRY-UNI-1fd04853-2
0.291
GAB-REV-df64cf17-22
0.289
GAB-REV-df64cf17-2
0.289
PAU-WEI-f734c343-3
0.289
THO-SYG-98fc3427-6
0.286
MED-COV-4280ac29-34
0.286
MAK-UNK-516d8086-7
0.284
GAB-REV-df64cf17-17
0.282
GAB-REV-df64cf17-3
0.278
SID-ELM-433ea7f3-2
0.277
GAB-REV-df64cf17-10
0.277
BEN-DND-362d364a-3
0.275
GAB-REV-df64cf17-16
0.275
GAB-REV-df64cf17-12
0.275
GAB-REV-df64cf17-13
0.270
MAK-UNK-ec98eaf6-23
0.269
GAB-REV-df64cf17-6
0.269
JOH-UNK-14e6adc5-6
0.268
DAR-DIA-fb20be43-1
0.264
GAB-REV-df64cf17-20
0.263
MAR-UNI-9d4da90d-6
0.263
JOR-UNI-61e7b1d5-4
0.262
DAR-DIA-fb20be43-5
0.261
MAK-UNK-516d8086-18
0.258
MAK-UNK-516d8086-10
0.258
GAB-REV-df64cf17-8
0.258
LIZ-THE-7023c732-1
0.256
GAB-REV-df64cf17-11
0.255
MAK-UNK-516d8086-11
0.255
JOR-UNI-61e7b1d5-8
0.255
MAK-UNK-ec98eaf6-15
0.255
MAK-UNK-516d8086-17
0.253
GAB-REV-df64cf17-4
0.253
JOR-UNI-61e7b1d5-17
0.252
SID-ELM-433ea7f3-3
0.250
GAB-REV-df64cf17-14
0.247
MAR-TRE-87acfbcc-33
0.247
JOR-UNI-61e7b1d5-23
0.245
JOR-UNI-61e7b1d5-21
0.245
JOR-UNI-61e7b1d5-13
0.240
MAK-UNK-516d8086-1
0.239
JOR-UNI-61e7b1d5-15
0.238
JOR-UNI-61e7b1d5-19
0.238
PET-SGC-0f1d26ed-2
0.238
JOR-UNI-61e7b1d5-11
0.237
MAK-UNK-516d8086-32
0.237
JOR-UNI-61e7b1d5-6
0.236
JOR-UNI-61e7b1d5-29
0.236
SID-ELM-433ea7f3-4
0.234
MAK-UNK-516d8086-8
0.234
JOR-UNI-61e7b1d5-27
0.234
JOR-UNI-61e7b1d5-31
0.234
DAR-DIA-fb20be43-17
0.230