Molecular Properties | |
SMILES: | C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12 |
MW: | 303.753 |
Fraction sp3: | 0.43 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 74.77 |
cLogP: | 1.279 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
triple bond
triple_bond
AAR-POS-d2a4d1df-30
SEL-UNI-49ab05bd-7
0.418
SEL-UNI-49ab05bd-6
0.397
SEA-TRI-f744d433-1
0.343
IND-SYN-6c8299e8-1
0.341
MAK-UNK-6c8f5f75-2
0.338
AAR-POS-d2a4d1df-30
0.337
TAT-ENA-80bfd3e5-13
0.337
HAR-NEW-972ef1cc-1
0.330
SAD-SAT-65574d3f-6
0.325
HAR-NEW-972ef1cc-2
0.323
SEL-UNI-49ab05bd-5
0.320
WAR-XCH-bdd24732-19
0.314
PAU-UNI-b33c5197-1
0.304
WAR-XCH-bdd24732-16
0.299
WAR-XCH-bdd24732-20
0.287
STE-KUL-2e0d2e88-4
0.286
STE-KUL-2e0d2e88-5
0.283
PAU-UNI-b6a619a1-1
0.281
SAD-SAT-89668ff1-9
0.276
WAR-XCH-b0339bbe-3
0.270
ABI-SAT-a53b70f8-2
0.269
STE-KUL-2e0d2e88-6
0.264
ABI-SAT-a53b70f8-1
0.262
MAK-UNK-704ed37c-10
0.260
MAK-UNK-c97f7c8f-1
0.258
MAK-UNK-4b073b5c-16
0.257
DAN-PUR-3907f623-1
0.256
GIA-UNK-a79af1bc-1
0.256
THO-SYG-f9b2970d-2
0.255
MAK-UNK-704ed37c-13
0.253
MAK-UNK-704ed37c-16
0.253
SAD-SAT-edc8a235-7
0.253
MAK-UNK-704ed37c-14
0.253
MAR-TRE-3159af1a-70
0.252
MAR-TRE-6a44bbf2-66
0.250
SAD-SAT-d8079f6f-5
0.250
MAK-UNK-750cfbcc-4
0.250
MAK-UNK-a7992eb3-8
0.248
MAK-UNK-750cfbcc-3
0.247
MAR-TRE-6a44bbf2-79
0.247
SAD-SAT-d8079f6f-6
0.247
NIR-THE-0d6461ce-7
0.245
DUN-NEW-f8ce3686-3
0.245
LON-WEI-120e5cf5-11
0.242
MAR-TRE-c8530538-82
0.241
SAD-SAT-5b1897b2-1
0.241
MAK-UNK-750cfbcc-5
0.241
WAR-XCH-72a8c209-5
0.240
JAN-LUN-04aedcc0-1
0.240
VIK-SYN-9a3d118a-8
0.240
NIM-UNI-310206f0-18
0.239
VIK-SYN-bf9c9ac8-7
0.238
VIK-SYN-9a3d118a-4
0.238
MAR-TRE-6a44bbf2-87
0.238
LON-WEI-120e5cf5-13
0.237
MAK-UNK-212f693e-11
0.237
MAK-UNK-69bf97dd-10
0.236
HAN-NEW-5f56c3bc-4
0.235
SID-ELM-1f105489-8
0.235
LON-WEI-120e5cf5-21
0.235
DAN-MCD-0fb4364c-1
0.234
LON-WEI-120e5cf5-8
0.234
THO-SYG-f9b2970d-6
0.234
DUN-NEW-f8ce3686-22
0.234
NIR-THE-0d6461ce-6
0.233
SAD-SAT-d8079f6f-3
0.233
PAU-UNI-f4334617-1
0.233
ASH-SAT-43770c7d-7
0.233
AAR-POS-5507155c-2
0.232
LON-WEI-120e5cf5-17
0.232
AAR-POS-f650c5f2-4
0.232
LON-WEI-120e5cf5-1
0.232
NIM-UNI-310206f0-5
0.232
DAN-MCD-52f1549c-1
0.232
DAN-MCD-8aee1169-1
0.232
NIM-UNI-310206f0-42
0.232
MAK-UNK-95198336-3
0.232
MAK-UNK-3e0761f8-6
0.231
JON-MCD-47e58de1-1
0.231
PAU-WEI-c6d65c11-1
0.231
MAK-UNK-750cfbcc-1
0.231
EDJ-MED-d203f206-21
0.231
NIM-UNI-05f93fcc-13
0.230
TAT-ENA-80bfd3e5-10
0.230
DAN-MCD-881986d8-1
0.229
DAN-MCD-7eba3d41-1
0.229
LON-WEI-120e5cf5-7
0.229
RED-RED-10c9212c-40
0.229
VIK-SYN-9a3d118a-2
0.228
MAK-UNK-c74072e5-8
0.228
VIK-SYN-bf9c9ac8-6
0.228
LON-WEI-120e5cf5-6
0.228
RAF-POL-950dada1-23
0.228
LON-WEI-120e5cf5-4
0.228
SAD-SAT-5b1897b2-3
0.227
SID-ELM-1f105489-5
0.227
LON-WEI-120e5cf5-3
0.227
MAK-UNK-c97f7c8f-2
0.227
VIR-GIT-7b3d3065-2
0.226
AAR-POS-0daf6b7e-9
0.226