Molecule Details
| Molecular Properties | |
| SMILES: | COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12 |
| MW: | 326.08 |
| Fraction sp3: | 0.11 |
| HBA: | 3 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 51.22 |
| cLogP: | 4.08 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
MIC-UNK-50cce87d-1
0.667
MIC-UNK-50cce87d-3
0.667
MIC-UNK-50cce87d-2
0.662
MIC-UNK-67d4a29a-4
0.582
EDJ-MED-00c1612e-1
0.550
PET-UNK-8df914d1-1
0.550
PET-UNK-8df914d1-3
0.534
TRY-UNI-714a760b-3
0.520
ADA-UCB-6c2cb422-1
0.519
MAT-POS-bb423b95-8
0.519
JAN-GHE-5a013bed-10
0.514
MAT-POS-bb423b95-1
0.513
MAT-POS-bb423b95-2
0.500
MAT-POS-f7918075-5
0.500
TRY-UNI-714a760b-6
0.493
ABI-SAT-4d06482b-2
0.487
SAM-UNK-2684b532-13
0.486
ALP-POS-95b75b4d-8
0.486
MAT-POS-199e2e7c-1
0.481
ANN-UNI-98d2bf15-3
0.481
ALP-POS-95b75b4d-6
0.480
MAK-UNK-ffc90da7-8
0.473
SAM-UNK-2684b532-12
0.468
MAT-POS-bb423b95-5
0.468
BEN-DND-a7517465-6
0.468
EDG-MED-0da5ad92-16
0.467
EDG-MED-0da5ad92-21
0.467
MIC-UNK-67d4a29a-3
0.464
MIC-UNK-67d4a29a-2
0.459
MAT-POS-f7918075-3
0.458
MAT-POS-f7918075-8
0.458
EDJ-MED-a364e151-1
0.458
MIC-UNK-08cd9c58-1
0.458
MAT-POS-bb423b95-9
0.457
MAK-UNK-6ca90168-23
0.456
EDJ-MED-a364e151-3
0.451
SAM-UNK-2684b532-11
0.450
MIC-UNK-d935700b-1
0.450
JOH-UNI-6fede743-1
0.446
ALP-POS-95b75b4d-7
0.444
EDG-MED-0da5ad92-17
0.443
MAK-UNK-ffc90da7-3
0.442
MAK-UNK-ffc90da7-5
0.442
EDG-MED-0da5ad92-12
0.442
EDG-MED-0da5ad92-14
0.442
MAT-POS-f7918075-4
0.440
MIC-UNK-67d4a29a-1
0.440
MIC-UNK-8971c93c-1
0.440
EDJ-MED-a364e151-2
0.440
EDJ-MED-c8e7a002-12
0.439
ALP-POS-95b75b4d-5
0.439
MAT-POS-bb423b95-4
0.439
MAT-POS-14ad9fe9-1
0.437
MAT-POS-f7918075-7
0.435
MAT-POS-bb423b95-3
0.434
ALP-POS-0c2c77e1-1
0.434
JAN-GHE-5a013bed-6
0.432
JAN-GHE-5a013bed-9
0.432
MAK-UNK-ffc90da7-6
0.429
PET-UNK-8df914d1-4
0.429
EDG-MED-0da5ad92-13
0.429
AGN-NEW-c7b24fe3-5
0.425
EDJ-MED-49816e9b-3
0.423
JAN-GHE-5a013bed-8
0.421
EDG-MED-0da5ad92-2
0.421
MIC-UNK-66895286-1
0.421
EDJ-MED-976da9a6-2
0.420
EDJ-MED-976da9a6-1
0.420
ALP-POS-3b848b35-3
0.410
VLA-UCB-00f2c2b3-7
0.410
AGN-NEW-c7b24fe3-4
0.407
EDJ-MED-c8e7a002-2
0.407
MAT-POS-4211dce8-1
0.405
AGN-NEW-c7b24fe3-1
0.402
MAT-POS-f7918075-6
0.400
EDG-MED-0da5ad92-15
0.400
EDJ-MED-50fe53e8-1
0.400
MAT-POS-3cc264b0-1
0.400
EDJ-MED-50fe53e8-2
0.400
PET-UNK-8df914d1-5
0.398
PET-UNK-12d8d43f-2
0.396
MIC-UNK-d935700b-2
0.395
MAT-POS-3b92565d-2
0.393
ALP-POS-3b848b35-1
0.393
EDJ-MED-49816e9b-2
0.392
JAG-UCB-a3ef7265-15
0.392
JAG-UCB-a3ef7265-17
0.392
NAU-LAT-e1818702-7
0.392
MAT-POS-bb423b95-7
0.391
NAU-LAT-e1818702-10
0.390
JAN-GHE-5a013bed-7
0.390
EDJ-MED-49816e9b-5
0.388
NAU-LAT-e1818702-1
0.386
JAN-GHE-f4ca5a00-12
0.386
EDJ-MED-e58735b6-1
0.386
JAN-GHE-5a013bed-11
0.385
JOH-UNI-6fede743-4
0.384
MAT-POS-e1b5ac6b-1
0.384
EDJ-MED-c8e7a002-13
0.384
VLA-UCB-05e51b3f-17
0.382