Molecular Properties | |
SMILES: | C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1 |
MW: | 454.922 |
Fraction sp3: | 0.43 |
HBA: | 9 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 122.6 |
cLogP: | 0.465500000000001 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
triple bond
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
triple_bond
AAR-POS-d2a4d1df-30
SEL-UNI-49ab05bd-6
0.537
SEL-UNI-49ab05bd-4
0.418
HAR-NEW-972ef1cc-2
0.302
PAU-UNI-b33c5197-1
0.299
AAR-POS-d2a4d1df-30
0.289
TAT-ENA-80bfd3e5-13
0.289
SEL-UNI-49ab05bd-5
0.289
PAU-UNI-b6a619a1-1
0.288
WAR-XCH-bdd24732-19
0.286
SEA-TRI-f744d433-1
0.278
IND-SYN-6c8299e8-1
0.270
HAR-NEW-972ef1cc-1
0.264
SAD-SAT-65574d3f-6
0.260
WAR-XCH-bdd24732-20
0.255
STE-KUL-2e0d2e88-4
0.250
STE-KUL-2e0d2e88-5
0.248
MAK-UNK-6c8f5f75-2
0.245
WAR-XCH-bdd24732-16
0.244
STE-KUL-2e0d2e88-6
0.244
SAD-SAT-89668ff1-9
0.242
MAK-UNK-d4768348-5
0.239
DAN-MCD-5390ac8b-1
0.229
DUN-NEW-f8ce3686-22
0.228
DAN-MCD-52f1549c-1
0.227
DAN-MCD-8aee1169-1
0.227
MAK-UNK-c97f7c8f-1
0.226
JON-MCD-47e58de1-1
0.226
THO-SYG-f9b2970d-4
0.226
NIM-UNI-05f93fcc-13
0.225
DAN-MCD-7eba3d41-1
0.225
JOH-UNI-27ac80fd-28
0.224
MAK-UNK-c74072e5-8
0.223
SAD-SAT-5b1897b2-1
0.222
NIM-UNI-05f93fcc-9
0.220
MAK-UNK-6ca90168-5
0.219
SAD-SAT-f2e2579e-1
0.219
MAK-UNK-c74072e5-6
0.219
JOE-SYG-2c9a1216-1
0.218
SAL-INS-1c7a5a55-11
0.218
NIM-UNI-310206f0-69
0.217
NIR-THE-99f25457-2
0.216
NIM-UNI-310206f0-67
0.213
PEI-IMP-ca0b2813-1
0.212
GIA-UNK-a79af1bc-1
0.212
DAN-MCD-b3a5626f-1
0.212
DAN-MCD-9b81d1fa-1
0.212
DAN-MCD-93e7aadc-1
0.212
VIK-SYN-9a3d118a-8
0.212
SAD-SAT-9a6c5cf3-4
0.212
NIM-UNI-310206f0-71
0.211
SAD-SAT-5b1897b2-3
0.211
TAM-UNI-d1c3dd9f-2
0.211
SAD-SAT-9a6c5cf3-9
0.211
DAN-MCD-0fb4364c-1
0.211
NIM-UNI-05f93fcc-12
0.211
MAK-UNK-704ed37c-10
0.210
NIM-UNI-05f93fcc-6
0.210
SAL-INS-1c7a5a55-12
0.209
SAD-SAT-1b030f84-4
0.209
DAN-MCD-9950a804-1
0.209
DAN-MCD-1a622181-1
0.209
MAR-TRE-c8530538-82
0.209
WAR-XCH-b0339bbe-3
0.208
SAD-SAT-f2e2579e-10
0.208
VIK-SYN-bf9c9ac8-7
0.208
VIK-SYN-9a3d118a-4
0.208
MAR-TRE-6a44bbf2-87
0.208
MAR-TRE-6a44bbf2-66
0.207
MAK-UNK-750cfbcc-4
0.207
MAT-POS-ee51dedd-2
0.207
MAK-UNK-d4768348-4
0.207
PEI-IMP-ca0b2813-2
0.207
DUN-NEW-f8ce3686-3
0.207
SIM-SYN-7db9eb24-1
0.206
THO-SYG-f9b2970d-2
0.206
PAU-WEI-c6d65c11-1
0.206
DAN-MCD-881986d8-1
0.206
MAR-TRE-d0525fbf-100
0.206
SAD-SAT-edc8a235-3
0.206
MAK-UNK-704ed37c-13
0.206
NIM-UNI-310206f0-18
0.205
MAK-UNK-4b073b5c-16
0.204
MAK-UNK-212f693e-13
0.204
MAK-UNK-af83ef51-1
0.203
SAD-SAT-f2e2579e-5
0.203
WAR-XCH-72a8c209-5
0.203
MAK-UNK-69bf97dd-10
0.203
MAR-TRE-6a44bbf2-79
0.202
MAK-UNK-750cfbcc-3
0.202
MAK-UNK-7c9d1431-17
0.202
LON-WEI-120e5cf5-5
0.202
DRR-IMP-dff87f5e-9
0.202
MAK-UNK-7c9d1431-3
0.202
DRR-IMP-dff87f5e-2
0.202
MAK-UNK-7c9d1431-25
0.202
MAR-TRE-6a44bbf2-53
0.202
JOO-IND-b13e14cc-2
0.202
NIM-UNI-05f93fcc-17
0.202
WAR-XCH-e55cba98-7
0.202
MAK-UNK-a7992eb3-8
0.202