Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1Cc1nnc(C)s1 |
MW: | 259.338 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 74.49 |
cLogP: | 2.1358 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
PET-SGC-9a4d8c0f-1
0.500
MAK-UNK-516d8086-20
0.449
BEN-DND-362d364a-6
0.433
PET-SGC-90aed325-1
0.433
JAN-UNI-2e92c4b1-4
0.429
MAK-UNK-516d8086-5
0.418
MAK-UNK-516d8086-9
0.418
MAK-UNK-516d8086-21
0.418
MAK-UNK-516d8086-13
0.412
MAK-UNK-516d8086-3
0.407
GAB-REV-df64cf17-19
0.407
MAK-UNK-516d8086-19
0.407
JAN-UNI-2e92c4b1-5
0.403
PET-SGC-39d74636-2
0.403
JAN-UNI-2e92c4b1-3
0.403
JAN-GHE-fd8d85a5-1
0.397
THO-SYG-98fc3427-4
0.396
GAB-REV-df64cf17-1
0.380
THO-SYG-98fc3427-7
0.379
BRU-LEF-ae0885ba-1
0.377
JAN-GHE-fd8d85a5-5
0.377
PAU-UNI-52c0427f-1
0.377
DAR-DIA-fb20be43-4
0.377
PET-SGC-175e168c-1
0.375
TRY-UNI-1fd04853-1
0.375
JAN-GHE-fd8d85a5-4
0.372
GAB-REV-df64cf17-9
0.372
JAN-GHE-fd8d85a5-6
0.362
GAB-REV-df64cf17-21
0.362
GAB-REV-df64cf17-15
0.358
NIR-THE-0d6461ce-6
0.358
SAD-SAT-f25ee457-9
0.356
MAK-UNK-ec98eaf6-37
0.353
MAK-UNK-516d8086-25
0.349
MAK-UNK-ec98eaf6-22
0.345
LIZ-THE-7023c732-2
0.342
GAB-REV-df64cf17-11
0.337
PET-SGC-34dcf0dc-1
0.325
THO-SYG-98fc3427-6
0.320
GAB-REV-df64cf17-18
0.318
PET-SGC-0f1d26ed-1
0.316
THO-SYG-98fc3427-5
0.316
SAD-SAT-cefd50cc-10
0.313
MAK-UNK-516d8086-10
0.310
MAK-UNK-516d8086-11
0.307
AAR-POS-d2a4d1df-5
0.306
MAK-UNK-516d8086-17
0.303
TRY-UNI-1fd04853-2
0.301
GAB-REV-df64cf17-16
0.299
JAN-GHE-fd8d85a5-11
0.296
GAB-REV-df64cf17-8
0.295
SCO-VAN-260d9628-7
0.294
GAB-REV-df64cf17-17
0.293
MAK-UNK-516d8086-1
0.291
GAB-REV-df64cf17-7
0.290
GAB-REV-df64cf17-3
0.287
SID-ELM-433ea7f3-1
0.287
JOR-UNI-61e7b1d5-1
0.286
PAU-WEI-f734c343-3
0.284
GAB-REV-df64cf17-22
0.284
GAB-REV-df64cf17-2
0.284
NAU-LAT-42d4957e-6
0.284
LIZ-THE-7023c732-1
0.284
GAB-REV-df64cf17-14
0.283
NIR-THE-0d6461ce-7
0.279
GAB-REV-df64cf17-13
0.279
MAK-UNK-516d8086-7
0.279
MAR-UNI-9d4da90d-2
0.278
GAB-REV-df64cf17-6
0.278
JOR-UNI-61e7b1d5-8
0.277
GAB-REV-df64cf17-4
0.275
ABI-SAT-aa268ad7-11
0.273
GAB-REV-df64cf17-10
0.272
BEN-DND-362d364a-3
0.271
ASH-UNK-40b46b30-5
0.270
GAB-REV-df64cf17-12
0.270
MAK-UNK-516d8086-18
0.267
JOR-UNI-61e7b1d5-13
0.260
SID-ELM-433ea7f3-2
0.260
MAK-UNK-516d8086-32
0.258
GAB-REV-df64cf17-20
0.258
MAK-UNK-516d8086-8
0.256
MED-COV-4280ac29-34
0.255
JOR-UNI-61e7b1d5-23
0.252
MAR-TRE-14ce9fd6-55
0.250
JOH-UNK-14e6adc5-6
0.247
ALE-HEI-f28a35b5-5
0.247
SID-ELM-433ea7f3-3
0.245
JOR-UNI-61e7b1d5-15
0.245
JOR-UNI-61e7b1d5-4
0.245
ALE-HEI-f28a35b5-3
0.244
JOR-UNI-61e7b1d5-6
0.243
SID-ELM-433ea7f3-4
0.241
JOR-UNI-61e7b1d5-21
0.240
ROB-UNI-b2e39629-1
0.234
ANT-DIA-b7f58f21-8
0.234
JOR-UNI-61e7b1d5-19
0.233
JOR-UNI-61e7b1d5-11
0.232
PET-SGC-0f1d26ed-2
0.232
JOR-UNI-61e7b1d5-29
0.231