Molecular Properties | |
SMILES: | Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2 |
MW: | 298.346 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 81.22 |
cLogP: | 0.778819999999999 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
KIM-UNI-60f168f5-7
0.826
KIM-UNI-60f168f5-10
0.753
KIM-UNI-60f168f5-9
0.707
KIM-UNI-60f168f5-4
0.443
KIM-UNI-60f168f5-6
0.386
KIM-UNI-60f168f5-3
0.373
KIM-UNI-60f168f5-5
0.353
STE-UNK-4e3fa4d2-1
0.333
BEN-DND-22e6b372-4
0.322
BEN-DND-22e6b372-3
0.315
BEN-DND-6de5dfa0-13
0.309
BEN-DND-93268d01-12
0.309
KIM-UNI-60f168f5-2
0.304
DOU-UNK-b5326f8f-8
0.292
PET-UNK-5eca9d1d-2
0.287
TAM-UNI-c140e31a-12
0.287
PET-UNK-5eca9d1d-1
0.278
PET-SGC-05cff2e1-1
0.278
BEN-DND-93268d01-11
0.276
BEN-DND-09b88bf4-5
0.276
BEN-DND-93268d01-9
0.276
TAM-UNI-c140e31a-14
0.272
DOU-UNK-b5326f8f-4
0.271
EDJ-MED-49816e9b-4
0.271
BEN-DND-22e6b372-2
0.266
PET-UNK-7a31b064-4
0.265
IND-SYN-2c708b29-1
0.263
PET-UNK-5eca9d1d-3
0.263
BEN-DND-6de5dfa0-3
0.261
NAU-LAT-3f5f3993-5
0.261
BEN-DND-09b88bf4-3
0.261
BEN-DND-6de5dfa0-5
0.261
BEN-DND-22e6b372-1
0.260
VLA-UCB-1dbca3b4-4
0.260
PET-UNK-94460c07-3
0.260
TAM-UNI-c140e31a-6
0.260
BEN-DND-6de5dfa0-26
0.258
JAG-UCB-cedd89ab-1
0.258
BEN-DND-6de5dfa0-4
0.258
BEN-DND-09b88bf4-4
0.258
EDJ-MED-e66f2cc5-1
0.258
PET-UNK-94460c07-4
0.257
MAK-UNK-9e4a73aa-31
0.257
MAT-POS-590ac91e-15
0.256
BEN-DND-6de5dfa0-7
0.255
BEN-DND-09b88bf4-6
0.255
PET-UNK-eda34f30-1
0.255
BEN-DND-6de5dfa0-9
0.255
MAR-TRE-2fd8122f-30
0.255
AGN-NEW-63f62ae9-1
0.255
AGN-NEW-63f62ae9-2
0.255
EDJ-MED-3c65e9ce-4
0.253
BEN-DND-09b88bf4-8
0.250
BEN-DND-6de5dfa0-6
0.250
VLA-UCB-00f2c2b3-5
0.250
ADA-UCB-6c2cb422-7
0.248
MIH-UNI-6b9ca91a-3
0.248
BEN-VAN-5787f7d3-10
0.248
PET-UNK-7a31b064-3
0.248
DAR-DIA-0cde14eb-29
0.245
BEN-DND-93268d01-10
0.244
MIC-UNK-e8a42ca9-1
0.243
TAM-UNI-c140e31a-1
0.243
MAR-TRE-67513f76-68
0.242
BEN-DND-93268d01-8
0.242
EDJ-MED-3c65e9ce-1
0.242
ALE-HEI-f28a35b5-17
0.241
SCO-VAN-260d9628-1
0.241
ASH-SAT-43770c7d-9
0.241
DAR-DIA-0cde14eb-19
0.241
DAR-DIA-0cde14eb-17
0.241
DAR-DIA-0cde14eb-18
0.241
MAK-UNK-372b0df5-1
0.240
BEN-DND-6de5dfa0-8
0.240
WAR-XCH-b72a1bbc-17
0.239
BEN-DND-6de5dfa0-25
0.239
MAK-UNK-7a704a63-16
0.239
MAK-UNK-c8c8f7e2-39
0.239
MIC-UNK-e8a42ca9-2
0.239
BEN-DND-6de5dfa0-15
0.237
MAK-UNK-6435e6c2-8
0.237
AAR-POS-d2a4d1df-3
0.237
BEN-DND-6de5dfa0-17
0.237
BEN-DND-6de5dfa0-27
0.237
MAT-POS-590ac91e-9
0.236
MAT-POS-590ac91e-5
0.236
DAR-DIA-0cde14eb-16
0.236
JAN-GHE-d851b096-6
0.235
DAR-DIA-0cde14eb-24
0.234
BEN-VAN-5787f7d3-6
0.234
DOU-UNK-b5326f8f-7
0.233
AAR-UNI-c25c2f1e-93
0.233
CHR-SOS-1f323c23-9
0.233
VLA-UCB-00f2c2b3-6
0.233
ALP-POS-95b75b4d-11
0.232
PET-SGC-59809fea-1
0.232
BEN-DND-6de5dfa0-1
0.232
BEN-DND-03406596-7
0.232
NIR-THE-b7e8e081-1
0.232
BEN-DND-09b88bf4-2
0.232