Molecular Properties | |
SMILES: | C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O |
MW: | 522.993 |
Fraction sp3: | 0.38 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 130.31 |
cLogP: | 1.7745 |
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-7
0.537
SEL-UNI-49ab05bd-4
0.397
NIM-UNI-ed9fc491-3
0.367
NIM-UNI-ed9fc491-1
0.365
NIM-UNI-ed9fc491-4
0.360
NIM-UNI-ed9fc491-2
0.350
VOL-CHA-d666e5ae-4
0.336
PAU-UNI-b33c5197-1
0.304
MAK-UNK-10799360-26
0.304
PAU-UNI-b6a619a1-1
0.303
WAR-XCH-bdd24732-20
0.299
WAR-XCH-bdd24732-19
0.292
TAT-ENA-80bfd3e5-13
0.286
AAR-POS-d2a4d1df-30
0.286
NIC-BIO-a68395b7-1
0.283
MAR-TRE-e86a56b5-63
0.282
MAR-TRE-fffca54f-96
0.282
MAR-TRE-e86a56b5-58
0.279
NIC-BIO-a68395b7-3
0.278
NIC-BIO-a68395b7-5
0.278
IND-SYN-6c8299e8-1
0.277
AAR-POS-d2a4d1df-16
0.272
NIC-BIO-a68395b7-2
0.271
WAR-XCH-bdd24732-16
0.271
VOL-CHA-d666e5ae-3
0.269
CHA-KIN-87c379ac-2
0.268
NIC-BIO-a68395b7-4
0.267
HAR-NEW-972ef1cc-2
0.266
SEL-UNI-49ab05bd-5
0.266
MAK-UNK-a7992eb3-3
0.262
MAK-UNK-c44f4be0-7
0.258
DAN-MCD-8aee1169-1
0.254
DAN-MCD-52f1549c-1
0.254
DAN-MCD-7eba3d41-1
0.252
TRY-UNI-9f475305-10
0.250
MAR-TRE-e86a56b5-45
0.250
VOL-CHA-d666e5ae-2
0.250
MAK-UNK-e4a48a85-2
0.250
SAD-SAT-29425be4-13
0.250
DAN-MCD-b3a5626f-1
0.248
DAN-MCD-9b81d1fa-1
0.248
STE-KUL-2e0d2e88-4
0.248
TRY-UNI-9f475305-11
0.248
SEA-TRI-f744d433-1
0.246
SAD-SAT-29425be4-9
0.246
MAR-TRE-e86a56b5-19
0.246
MAK-UNK-c97f7c8f-1
0.246
DAN-MCD-1a622181-1
0.244
DAN-MCD-9950a804-1
0.244
MAR-TRE-e86a56b5-36
0.244
GIA-UNK-a79af1bc-1
0.243
STE-KUL-2e0d2e88-6
0.242
MAR-TRE-e86a56b5-28
0.239
DAN-MCD-93e7aadc-1
0.239
DAN-MCD-0fb4364c-1
0.237
DAN-MCD-5390ac8b-1
0.237
STE-KUL-2e0d2e88-5
0.236
MAK-UNK-c44f4be0-14
0.235
MAK-UNK-212f693e-13
0.235
MAK-UNK-a7992eb3-6
0.234
IAN-BAS-d38e7e67-1
0.234
THO-SYG-f9b2970d-4
0.234
SAD-SAT-c989feaa-1
0.234
JON-MCD-47e58de1-1
0.234
MAR-TRE-e86a56b5-47
0.234
SAD-SAT-65574d3f-6
0.234
NIM-UNI-43fe0159-8
0.233
JAN-LUN-04aedcc0-1
0.233
HAR-NEW-972ef1cc-1
0.233
CHA-KIN-45d1307a-2
0.232
SAD-SAT-c989feaa-3
0.232
SAD-SAT-29425be4-15
0.232
MAK-UNK-6c8f5f75-2
0.231
MAK-UNK-c97f7c8f-2
0.231
VIK-SYN-9a3d118a-8
0.231
SAD-SAT-29425be4-4
0.230
DAN-MCD-3bfdcef2-1
0.230
MAK-UNK-c44f4be0-10
0.229
MAR-TRE-e86a56b5-46
0.229
VOL-CHA-d666e5ae-5
0.229
MAK-UNK-c44f4be0-4
0.229
MAR-TRE-e86a56b5-31
0.228
NIM-UNI-43fe0159-3
0.228
MAR-TRE-85681e92-70
0.228
THO-SYG-f9b2970d-8
0.228
DAN-MCD-f396e45b-1
0.228
DAN-MCD-9cdc9f7f-1
0.228
MAK-UNK-acefcb18-29
0.228
SAD-SAT-c989feaa-2
0.227
MAR-TRE-e86a56b5-56
0.227
DUN-NEW-f8ce3686-22
0.227
MAR-TRE-c8530538-82
0.225
SAD-SAT-29425be4-5
0.225
PAU-WEI-c6d65c11-1
0.225
THO-SYG-f9b2970d-2
0.225
CHA-KIN-bfe9b535-7
0.224
MAR-TRE-85681e92-51
0.224
TAT-ENA-80bfd3e5-10
0.224
CHA-KIN-7308df58-3
0.224
MAK-UNK-af83ef51-1
0.223