Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21 |
MW: | 449.07 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 88.08 |
cLogP: | 4.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f360ae44-16
PET-UNK-f360ae44-13
PET-UNK-f360ae44-12
PET-UNK-f360ae44-10
PET-UNK-f360ae44-6
PET-UNK-f360ae44-2
PET-UNK-f360ae44-15
PET-UNK-f360ae44-14
PET-UNK-f360ae44-11
PET-UNK-f360ae44-9
PET-UNK-f360ae44-8
PET-UNK-f360ae44-7
PET-UNK-f360ae44-5
PET-UNK-f360ae44-4
PET-UNK-f360ae44-3
PET-UNK-f360ae44-1
PET-UNK-77d5678a-6
PET-UNK-77d5678a-5
PET-UNK-77d5678a-4
PET-UNK-77d5678a-3
PET-UNK-77d5678a-2
PET-UNK-77d5678a-1
PET-UNK-37251634-12
1.000
PET-UNK-37251634-7
0.778
PET-UNK-37251634-15
0.778
PET-UNK-f860268d-5
0.726
PET-UNK-f860268d-2
0.726
PET-UNK-37251634-3
0.725
PET-UNK-37251634-11
0.725
PET-UNK-4d432d33-2
0.719
PET-UNK-4d432d33-6
0.719
PET-UNK-37251634-5
0.718
PET-UNK-37251634-13
0.718
PET-UNK-37251634-1
0.716
PET-UNK-37251634-9
0.716
PET-UNK-37251634-14
0.709
PET-UNK-37251634-6
0.709
EDJ-MED-eb111c00-3
0.701
PET-UNK-37251634-16
0.699
PET-UNK-37251634-8
0.699
EDJ-MED-eb111c00-4
0.697
PET-UNK-4d432d33-5
0.694
PET-UNK-4d432d33-1
0.694
PET-UNK-37251634-2
0.692
PET-UNK-37251634-10
0.692
MIC-UNK-482af05e-4
0.687
PET-UNK-d62a9a75-1
0.686
PET-UNK-d62a9a75-3
0.686
PET-UNK-d62a9a75-2
0.686
EDJ-MED-cc48ee33-6
0.686
PET-UNK-d62a9a75-4
0.686
RAL-THA-5e0a6f1a-1
0.683
PET-UNK-c7ac4d9e-2
0.683
PET-UNK-c7ac4d9e-1
0.683
MAT-POS-a54ce14d-3
0.680
EDJ-MED-015fb6b4-2
0.680
MAT-POS-a54ce14d-2
0.680
MIC-UNK-482af05e-3
0.680
MAT-POS-acfe5bae-2
0.680
EDJ-MED-eb111c00-2
0.676
RAL-THA-a9c31980-6
0.657
RAL-THA-a9c31980-1
0.654
RAL-THA-a9c31980-4
0.654
LUO-POS-868e8996-3
0.654
LUO-POS-868e8996-4
0.654
ALP-POS-b3e0acc5-1
0.654
EDJ-MED-c99b2211-2
0.654
EDJ-MED-43f8f7d6-3
0.648
RAL-THA-a9c31980-3
0.648
EDJ-MED-43f8f7d6-4
0.648
JOH-UNI-6b98e24c-1
0.648
RAL-THA-a9c31980-5
0.642
RAL-THA-a9c31980-9
0.639
RAL-THA-a9c31980-2
0.636
EDJ-MED-c99b2211-1
0.636
EDJ-MED-eb111c00-1
0.633
MIC-UNK-91acba05-2
0.633
RAL-THA-a9c31980-8
0.630
EDJ-MED-43f8f7d6-6
0.630
PET-UNK-5ba9a1cb-1
0.630
EDJ-MED-0047eae5-1
0.618
EDJ-MED-12c4873b-8
0.589
RAL-THA-8f106089-2
0.589
RAL-THA-8f106089-1
0.589
EDJ-MED-43f8f7d6-8
0.589
LUO-POS-3f66b338-1
0.585
MAT-POS-acfe5bae-3
0.585
EDJ-MED-43f8f7d6-1
0.585
EDJ-MED-12c4873b-4
0.585
EDJ-MED-0047eae5-2
0.579
EDJ-MED-43f8f7d6-2
0.578
EDJ-MED-12c4873b-2
0.578
LUO-POS-8701f4c8-1
0.578
EDJ-MED-968bafd9-1
0.575
EDJ-MED-12c4873b-6
0.574
RAL-THA-8f106089-3
0.574
EDJ-MED-43f8f7d6-7
0.574
MAT-POS-e2d70d27-1
0.574
RAL-THA-8f106089-4
0.574
PET-UNK-8f269638-2
0.568
PET-UNK-3324058f-2
0.568
PET-UNK-3324058f-6
0.568
PET-UNK-8f269638-1
0.568
PET-UNK-3324058f-1
0.565
PET-UNK-3324058f-5
0.565
JOH-UNI-6b98e24c-2
0.564
PET-UNK-f360ae44-4
0.560
PET-UNK-f360ae44-12
0.560
ALP-POS-c56c1477-3
0.553
PET-UNK-c671f938-2
0.552
PET-UNK-c671f938-6
0.552
PET-UNK-c671f938-1
0.550
PET-UNK-c671f938-5
0.550
EDJ-MED-cc48ee33-1
0.549
EDJ-MED-0186a59b-5
0.545
MAT-POS-c7726e07-1
0.545
MAT-POS-c7726e07-2
0.545
MAT-POS-e119ab4f-1
0.545
EDJ-MED-41558c53-9
0.543
LUO-POS-74179f4f-1
0.541
EDJ-MED-0186a59b-6
0.541
LUO-POS-edefcc0e-1
0.541