Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CCC(=N)N |
MW: | 217.276 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 98.58 |
cLogP: | 1.25365 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
imine
imine
acyclic C=N-H
Imine 3
PET-SGC-90aed325-1
0.569
BEN-DND-362d364a-6
0.569
GAB-REV-df64cf17-1
0.529
PET-SGC-f147f0b6-1
0.500
GAB-REV-df64cf17-21
0.465
JAN-UNI-2e92c4b1-3
0.455
PET-SGC-39d74636-2
0.455
JAN-UNI-2e92c4b1-5
0.455
JAN-GHE-fd8d85a5-1
0.448
MAK-UNK-516d8086-25
0.442
JAN-UNI-2e92c4b1-4
0.439
DAR-DIA-fb20be43-4
0.423
PAU-UNI-52c0427f-1
0.423
BRU-LEF-ae0885ba-1
0.423
JAN-GHE-fd8d85a5-5
0.423
JAN-GHE-fd8d85a5-4
0.417
JAN-GHE-fd8d85a5-6
0.405
PET-SGC-175e168c-1
0.400
TRY-UNI-1fd04853-1
0.400
NIR-THE-0d6461ce-6
0.400
GAB-REV-df64cf17-9
0.397
MAK-UNK-516d8086-9
0.390
MAK-UNK-ec98eaf6-22
0.385
PET-SGC-34dcf0dc-1
0.384
GAB-REV-df64cf17-15
0.382
MAK-UNK-516d8086-19
0.380
MAK-UNK-516d8086-3
0.380
GAB-REV-df64cf17-19
0.380
THO-SYG-98fc3427-5
0.378
MAK-UNK-ec98eaf6-37
0.375
MAK-UNK-516d8086-21
0.372
MAK-UNK-516d8086-5
0.372
MAK-UNK-516d8086-13
0.367
MAK-UNK-516d8086-20
0.367
THO-SYG-98fc3427-6
0.366
PET-SGC-0f1d26ed-1
0.356
GAB-REV-df64cf17-18
0.354
JOR-UNI-61e7b1d5-8
0.353
BEN-DND-362d364a-3
0.351
LIZ-THE-7023c732-2
0.348
SAD-SAT-cefd50cc-10
0.333
GAB-REV-df64cf17-22
0.333
AAR-POS-d2a4d1df-5
0.333
NIR-THE-0d6461ce-7
0.329
GAB-REV-df64cf17-17
0.329
THO-SYG-98fc3427-4
0.326
JOR-UNI-61e7b1d5-1
0.321
TRY-UNI-1fd04853-2
0.321
MAR-UNI-9d4da90d-2
0.318
JAN-GHE-fd8d85a5-11
0.316
MAK-UNK-516d8086-18
0.313
GAB-REV-df64cf17-13
0.312
MAK-UNK-516d8086-7
0.312
THO-SYG-98fc3427-7
0.312
SID-ELM-433ea7f3-1
0.303
GAB-REV-df64cf17-2
0.301
GAB-REV-df64cf17-16
0.301
MAK-UNK-516d8086-10
0.298
GAB-REV-df64cf17-6
0.294
MAK-UNK-516d8086-11
0.294
GAB-REV-df64cf17-7
0.292
MAK-UNK-516d8086-17
0.291
GAB-REV-df64cf17-3
0.289
GAB-REV-df64cf17-10
0.287
GAB-REV-df64cf17-20
0.287
SID-ELM-433ea7f3-2
0.287
GAB-REV-df64cf17-12
0.286
MAK-UNK-516d8086-8
0.286
GAB-REV-df64cf17-8
0.282
PET-SGC-0f1d26ed-2
0.280
JOH-UNK-14e6adc5-6
0.280
JOR-UNI-61e7b1d5-21
0.280
GAB-REV-df64cf17-11
0.279
MAK-UNK-516d8086-1
0.277
GAB-REV-df64cf17-4
0.276
MAR-UNI-9d4da90d-6
0.274
MAK-UNK-516d8086-32
0.274
PAU-WEI-f734c343-3
0.272
GAB-REV-df64cf17-14
0.270
MED-COV-4280ac29-34
0.269
LIZ-THE-7023c732-1
0.268
ANT-DIA-b7f58f21-8
0.268
ROB-UNI-b2e39629-1
0.268
JOR-UNI-61e7b1d5-23
0.265
JOR-UNI-61e7b1d5-13
0.260
DAR-DIA-fb20be43-1
0.259
JOR-UNI-61e7b1d5-4
0.258
JOR-UNI-61e7b1d5-15
0.258
JOR-UNI-61e7b1d5-19
0.258
DAR-DIA-fb20be43-5
0.256
JOR-UNI-61e7b1d5-29
0.255
JOR-UNI-61e7b1d5-6
0.255
MAK-UNK-9955b1f3-9
0.254
JOR-UNI-61e7b1d5-27
0.253
JOR-UNI-61e7b1d5-31
0.253
MAK-UNK-ec98eaf6-15
0.250
MAK-UNK-ec98eaf6-23
0.250
JOR-UNI-61e7b1d5-17
0.248
JOR-UNI-61e7b1d5-25
0.248
SID-ELM-433ea7f3-3
0.245