Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1 |
MW: | 293.33 |
Fraction sp3: | 0.19 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 86.77 |
cLogP: | 3.13838 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-5
JAN-UNI-2e92c4b1-4
0.474
JAN-UNI-2e92c4b1-5
0.468
GAB-REV-df64cf17-21
0.440
JAN-UNI-2e92c4b1-3
0.412
PET-SGC-39d74636-2
0.412
GAB-REV-df64cf17-9
0.400
JAN-GHE-fd8d85a5-1
0.390
DAR-DIA-fb20be43-4
0.388
BRU-LEF-ae0885ba-1
0.388
PAU-UNI-52c0427f-1
0.388
PET-SGC-9a4d8c0f-1
0.382
GAB-REV-df64cf17-1
0.375
PET-SGC-90aed325-1
0.367
BEN-DND-362d364a-6
0.367
MAK-UNK-516d8086-9
0.363
JAN-GHE-fd8d85a5-6
0.360
MAK-UNK-516d8086-13
0.359
PET-SGC-f147f0b6-1
0.358
MAK-UNK-516d8086-5
0.348
JAN-GHE-fd8d85a5-5
0.341
NIR-THE-0d6461ce-6
0.341
TRY-UNI-1fd04853-1
0.341
PET-SGC-175e168c-1
0.341
MAK-UNK-516d8086-19
0.340
MAK-UNK-516d8086-3
0.340
GAB-REV-df64cf17-19
0.340
JAN-GHE-fd8d85a5-4
0.337
PET-SGC-0f1d26ed-1
0.333
MAK-UNK-516d8086-25
0.333
GAB-REV-df64cf17-18
0.333
MAK-UNK-516d8086-20
0.330
GAB-REV-df64cf17-22
0.330
MAR-TRE-14ce9fd6-24
0.330
LIZ-THE-7023c732-2
0.325
MAR-TRE-14ce9fd6-31
0.322
MAK-UNK-516d8086-21
0.319
MAK-UNK-ec98eaf6-22
0.316
JAN-GHE-fd8d85a5-11
0.315
JOR-UNI-61e7b1d5-1
0.304
GAB-REV-df64cf17-16
0.302
GAB-REV-df64cf17-17
0.297
MAK-UNK-ec98eaf6-37
0.296
GAB-REV-df64cf17-11
0.283
PET-SGC-34dcf0dc-1
0.283
GAB-REV-df64cf17-3
0.278
THO-SYG-98fc3427-7
0.277
WIL-UNI-d4749f31-41
0.276
GAB-REV-df64cf17-12
0.276
GAB-REV-df64cf17-2
0.276
THO-SYG-98fc3427-4
0.275
GAB-REV-df64cf17-14
0.275
AAR-POS-d2a4d1df-5
0.274
LIZ-THE-7023c732-1
0.274
GAB-REV-df64cf17-8
0.273
MAK-UNK-516d8086-10
0.273
GAB-REV-df64cf17-13
0.271
NIR-THE-0d6461ce-7
0.271
MAK-UNK-516d8086-7
0.271
THO-SYG-98fc3427-5
0.270
MAK-UNK-516d8086-11
0.270
GAB-REV-df64cf17-6
0.270
GAB-REV-df64cf17-7
0.269
MAR-UNI-9d4da90d-2
0.268
MAK-UNK-516d8086-17
0.267
BEN-DND-362d364a-3
0.265
GAB-REV-df64cf17-10
0.265
GAB-REV-df64cf17-20
0.265
TRY-UNI-1fd04853-2
0.263
THO-SYG-98fc3427-6
0.263
SAD-SAT-cefd50cc-10
0.260
MAK-UNK-516d8086-18
0.260
GAB-REV-4a4e2ff3-18
0.259
PET-SGC-0f1d26ed-2
0.256
MAK-UNK-516d8086-1
0.255
GAB-REV-df64cf17-4
0.255
SID-ELM-433ea7f3-1
0.255
DAR-DIA-fb20be43-1
0.253
MAK-UNK-516d8086-32
0.253
JOR-UNI-61e7b1d5-15
0.252
MAK-UNK-516d8086-8
0.250
DAR-DIA-fb20be43-5
0.250
MED-COV-4280ac29-34
0.250
MAR-UNI-9d4da90d-6
0.250
JOR-UNI-61e7b1d5-23
0.248
JOR-UNI-61e7b1d5-21
0.248
ALP-UNI-ed5cdfd2-4
0.248
JOR-UNI-61e7b1d5-8
0.245
MAK-UNK-516d8086-23
0.243
JOR-UNI-61e7b1d5-4
0.241
JOR-UNI-61e7b1d5-19
0.241
PAU-WEI-f734c343-3
0.241
MAK-UNK-30aad1f1-1
0.240
JOR-UNI-61e7b1d5-29
0.239
JOR-UNI-61e7b1d5-6
0.239
WIL-UNI-d4749f31-25
0.239
DAR-DIA-fb20be43-3
0.237
KIM-UNI-7d12df64-2
0.237
MAT-POS-ea426761-4
0.233
JOR-UNI-61e7b1d5-17
0.233
JOR-UNI-61e7b1d5-25
0.233