Molecular Properties | |
SMILES: | Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2 |
MW: | 312.373 |
Fraction sp3: | 0.35 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 81.22 |
cLogP: | 1.16892 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
KIM-UNI-60f168f5-9
0.857
KIM-UNI-60f168f5-8
0.753
KIM-UNI-60f168f5-7
0.707
KIM-UNI-60f168f5-6
0.463
KIM-UNI-60f168f5-4
0.398
KIM-UNI-60f168f5-5
0.393
KIM-UNI-60f168f5-3
0.365
PET-SGC-05cff2e1-1
0.333
STE-UNK-4e3fa4d2-1
0.327
KIM-UNI-60f168f5-2
0.312
BEN-DND-22e6b372-4
0.300
DOU-UNK-b5326f8f-8
0.299
BEN-DND-22e6b372-3
0.293
PET-UNK-5eca9d1d-3
0.284
PET-UNK-5eca9d1d-2
0.281
PET-UNK-7a31b064-4
0.272
KIM-UNI-60f168f5-11
0.272
BEN-DND-09b88bf4-5
0.270
BEN-DND-93268d01-9
0.270
VLA-UCB-1dbca3b4-4
0.268
PET-UNK-94460c07-3
0.268
PET-UNK-7a31b064-3
0.267
DOU-UNK-b5326f8f-4
0.266
JAG-UCB-cedd89ab-1
0.266
EDJ-MED-49816e9b-4
0.265
BEN-DND-93268d01-12
0.265
BEN-DND-6de5dfa0-13
0.265
PET-UNK-eda34f30-1
0.263
AGN-NEW-63f62ae9-2
0.262
AGN-NEW-63f62ae9-1
0.262
BEN-DND-22e6b372-2
0.260
PET-UNK-5eca9d1d-1
0.260
HAR-NEW-e34cb1ae-4
0.259
VLA-UCB-00f2c2b3-5
0.258
IND-SYN-2c708b29-1
0.256
BEN-DND-93268d01-11
0.256
BEN-DND-6de5dfa0-5
0.255
MIH-UNI-6b9ca91a-3
0.255
EDJ-MED-e66f2cc5-1
0.253
PET-UNK-94460c07-4
0.252
MAK-UNK-9e4a73aa-31
0.252
SCO-VAN-260d9628-1
0.250
MAT-POS-590ac91e-15
0.250
ALE-HEI-f28a35b5-17
0.250
PET-SGC-6a1b02a9-1
0.250
PET-SGC-59809fea-1
0.250
NAU-LAT-42d4957e-2
0.248
MAK-UNK-372b0df5-1
0.248
PET-SGC-6e7c5dc0-1
0.247
TAM-UNI-c140e31a-12
0.245
ADA-UCB-6c2cb422-7
0.243
BEN-DND-22e6b372-1
0.242
BEN-DND-6de5dfa0-3
0.242
NAU-LAT-3f5f3993-5
0.242
BEN-DND-09b88bf4-3
0.242
DAR-DIA-0cde14eb-29
0.241
BEN-DND-6de5dfa0-4
0.240
BEN-DND-09b88bf4-4
0.240
VLA-UCB-00f2c2b3-6
0.239
MAT-POS-590ac91e-10
0.239
BEN-DND-6de5dfa0-26
0.239
MIC-UNK-e8a42ca9-1
0.239
BEN-DND-6de5dfa0-9
0.238
MAR-TRE-67513f76-68
0.237
BEN-DND-09b88bf4-6
0.237
BEN-DND-6de5dfa0-7
0.237
DAR-DIA-0cde14eb-18
0.236
DAR-DIA-0cde14eb-17
0.236
ASH-SAT-43770c7d-9
0.235
ERI-UCB-fbdd3ea1-10
0.235
MIC-UNK-e8a42ca9-2
0.234
BEN-DND-6de5dfa0-25
0.234
EDJ-MED-3c65e9ce-4
0.234
WAR-XCH-b72a1bbc-17
0.234
SIM-DEM-2843056b-4
0.234
CHR-SOS-e960e883-6
0.234
MAK-UNK-c8c8f7e2-39
0.233
MAK-UNK-7a704a63-16
0.233
BEN-DND-6de5dfa0-6
0.232
GAB-REV-70cc3ca5-3
0.232
BEN-DND-09b88bf4-8
0.232
DAN-RED-da448e80-15
0.232
SIM-DEM-163f01e0-1
0.232
TAM-UNI-c140e31a-14
0.231
BEN-VAN-5787f7d3-10
0.231
DAR-DIA-0cde14eb-16
0.231
MAT-POS-590ac91e-9
0.231
PET-SGC-c4a91520-1
0.231
AAR-POS-d2a4d1df-3
0.231
MAK-UNK-6435e6c2-8
0.231
DAR-DIA-0cde14eb-24
0.230
JAN-GHE-d851b096-6
0.230
CHR-SOS-e960e883-5
0.229
DAR-DIA-5ff57136-6
0.229
NAU-LAT-42d4957e-5
0.229
PET-SGC-616b7348-1
0.229
SIM-DEM-2d7ee9fd-1
0.229
CHR-SOS-1f323c23-9
0.229
ALP-POS-95b75b4d-11
0.228
PET-SGC-f913cec9-1
0.228