Molecular Properties | |
SMILES: | Cc1ccncc1N1C(=O)CCNC1=O |
MW: | 205.217 |
Fraction sp3: | 0.3 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 1 |
TPSA: | 62.3 |
cLogP: | 0.83632 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
KIM-UNI-60f168f5-3
0.444
KIM-UNI-60f168f5-4
0.444
KIM-UNI-60f168f5-6
0.438
KIM-UNI-60f168f5-5
0.438
PET-UNK-5eca9d1d-3
0.406
VLA-UCB-1dbca3b4-4
0.380
IND-SYN-2c708b29-1
0.377
PET-UNK-eda34f30-1
0.370
VLA-UCB-00f2c2b3-5
0.366
PET-UNK-7a31b064-3
0.338
PET-UNK-5eca9d1d-1
0.329
PET-UNK-7a31b064-4
0.325
MAR-TRE-a9136c7b-42
0.324
JAG-UCB-cedd89ab-1
0.324
KIM-UNI-60f168f5-9
0.312
KIM-UNI-60f168f5-10
0.312
PET-UNK-94460c07-3
0.307
VLA-UCB-00f2c2b3-6
0.304
ADA-UCB-6c2cb422-5
0.304
KIM-UNI-60f168f5-7
0.304
KIM-UNI-60f168f5-8
0.304
EDJ-MED-e66f2cc5-1
0.303
BEN-DND-22e6b372-4
0.296
AGN-NEW-63f62ae9-2
0.294
BEN-DND-6de5dfa0-5
0.292
AAR-POS-d2a4d1df-3
0.291
MAK-UNK-6435e6c2-8
0.291
PET-UNK-5eca9d1d-2
0.289
BEN-DND-09b88bf4-4
0.288
BEN-DND-22e6b372-3
0.288
BEN-DND-6de5dfa0-4
0.288
EDJ-MED-49816e9b-4
0.286
PET-UNK-94460c07-4
0.284
JAN-GHE-d851b096-6
0.281
STE-UNK-4e3fa4d2-1
0.280
AGN-NEW-63f62ae9-1
0.279
ALE-HEI-f28a35b5-12
0.277
BEN-DND-93268d01-9
0.275
BEN-DND-09b88bf4-5
0.275
ALP-POS-95b75b4d-12
0.275
MIC-UNK-e8a42ca9-2
0.273
NIR-THE-b7e8e081-1
0.270
DOU-UNK-b5326f8f-4
0.270
ADA-UCB-6c2cb422-7
0.270
ALP-POS-95b75b4d-11
0.269
MAK-UNK-9e4a73aa-31
0.268
BEN-DND-93268d01-8
0.268
MAT-POS-590ac91e-17
0.268
EDJ-MED-3c65e9ce-1
0.268
DOU-UNK-b5326f8f-8
0.267
DAR-DIA-53551c05-4
0.264
EDJ-MED-3c65e9ce-4
0.264
MIC-UNK-e8a42ca9-1
0.264
IND-SYN-2c708b29-2
0.263
BEN-DND-22e6b372-2
0.263
DAR-DIA-0cde14eb-68
0.263
ERI-UCB-5b47150d-4
0.262
MIC-UNK-df342a3f-2
0.261
ERI-UCB-5b47150d-3
0.258
MAT-POS-590ac91e-12
0.257
BEN-DND-93268d01-11
0.257
BEN-DND-09b88bf4-3
0.257
BEN-DND-6de5dfa0-3
0.257
NAU-LAT-3f5f3993-5
0.257
BEN-DND-22e6b372-1
0.256
MAR-TRE-85681e92-27
0.254
MAT-POS-590ac91e-10
0.254
BEN-DND-93268d01-10
0.254
MAT-POS-590ac91e-4
0.254
BEN-DND-6de5dfa0-26
0.254
BEN-DND-6de5dfa0-1
0.253
BEN-DND-09b88bf4-2
0.253
BEN-DND-03406596-7
0.253
ASH-SAT-43770c7d-9
0.250
BEN-DND-09b88bf4-6
0.250
STE-UNK-dfade101-2
0.250
MAT-POS-590ac91e-15
0.250
BEN-DND-6de5dfa0-7
0.250
BEN-DND-6de5dfa0-9
0.250
BEN-DND-6de5dfa0-16
0.250
VLA-UCB-00f2c2b3-3
0.250
NIR-THE-b7e8e081-2
0.250
ALE-HEI-f28a35b5-17
0.250
SCO-VAN-260d9628-1
0.250
BEN-DND-6de5dfa0-8
0.247
DAR-DIA-53551c05-1
0.247
NAU-LAT-3f5f3993-2
0.247
BEN-DND-6de5dfa0-25
0.247
MAK-UNK-6ca90168-27
0.246
ADA-UCB-6c2cb422-6
0.244
MAR-TRE-67513f76-79
0.244
BEN-DND-09b88bf4-8
0.244
DAR-DIA-0cde14eb-66
0.244
BEN-DND-6de5dfa0-6
0.244
BEN-DND-6de5dfa0-27
0.243
BEN-DND-6de5dfa0-17
0.243
TRY-UNI-714a760b-11
0.243
ALE-HEI-f28a35b5-7
0.243
MAT-POS-590ac91e-5
0.243
ERI-UCB-5b47150d-6
0.243