Molecular Properties | |
SMILES: | O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1 |
MW: | 315.14 |
Fraction sp3: | 0.43 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 116.76 |
cLogP: | -0.44 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-be9ff7d2-53
0.418
MAR-TRE-c317dd82-14
0.385
MAR-TRE-e82e6c98-33
0.358
MAR-TRE-e82e6c98-65
0.352
MAR-TRE-c317dd82-77
0.341
MAR-TRE-4f781e27-4
0.333
MAR-TRE-92684b97-7
0.333
MAR-TRE-9d18ae8c-38
0.330
MAR-TRE-92684b97-20
0.330
MAR-TRE-c317dd82-8
0.330
MAR-TRE-be9ff7d2-42
0.322
MAR-TRE-c317dd82-69
0.320
MAR-TRE-799db12b-29
0.319
MAR-TRE-92684b97-39
0.319
MAR-TRE-a9136c7b-6
0.315
MAR-TRE-4f781e27-76
0.312
MAR-TRE-8190bb11-75
0.307
MAR-TRE-92684b97-52
0.307
MAR-TRE-be9ff7d2-88
0.307
MAR-TRE-92684b97-57
0.302
MAR-TRE-a9136c7b-89
0.302
MAR-TRE-66ac689e-29
0.302
MAR-TRE-be9ff7d2-22
0.301
MAR-TRE-be9ff7d2-25
0.300
MAR-TRE-a9136c7b-2
0.300
MAR-TRE-4f781e27-79
0.299
MAR-TRE-be9ff7d2-75
0.297
MAR-TRE-e82e6c98-24
0.297
MAR-TRE-e82e6c98-96
0.297
MAR-TRE-9d18ae8c-93
0.297
MAR-TRE-be9ff7d2-71
0.296
MAR-TRE-4f781e27-18
0.296
MAR-TRE-9d18ae8c-76
0.295
MAR-TRE-e82e6c98-28
0.295
MAR-TRE-e82e6c98-22
0.293
MAR-TRE-be9ff7d2-44
0.293
MAR-TRE-be9ff7d2-69
0.293
MAR-TRE-c317dd82-18
0.293
MAR-TRE-e82e6c98-7
0.292
MAR-TRE-e82e6c98-8
0.292
MAR-TRE-799db12b-89
0.292
MAR-TRE-66ac689e-21
0.292
MAR-TRE-92684b97-62
0.292
MAR-TRE-a9136c7b-83
0.291
MAR-TRE-799db12b-57
0.290
MAR-TRE-e82e6c98-26
0.289
MAR-TRE-c317dd82-44
0.289
MAR-TRE-c317dd82-80
0.289
MAR-TRE-be9ff7d2-81
0.289
MAR-TRE-92684b97-28
0.289
MAR-TRE-e82e6c98-64
0.289
MAR-TRE-66ac689e-40
0.289
MAR-TRE-4f781e27-65
0.289
MAR-TRE-e82e6c98-25
0.288
MAR-TRE-c317dd82-88
0.287
MAR-TRE-799db12b-65
0.287
MAR-TRE-be9ff7d2-62
0.287
MAR-TRE-be9ff7d2-59
0.284
MAR-TRE-8190bb11-33
0.284
MAR-TRE-e82e6c98-44
0.284
MAR-TRE-a9136c7b-47
0.283
MAR-TRE-8190bb11-90
0.283
MAR-TRE-9d18ae8c-96
0.282
MAR-TRE-be9ff7d2-52
0.282
MAR-TRE-be9ff7d2-99
0.280
MAR-TRE-a9136c7b-95
0.280
MAR-TRE-e82e6c98-81
0.280
MAR-TRE-4f781e27-7
0.278
MAR-TRE-be9ff7d2-19
0.277
MAR-TRE-92684b97-83
0.277
MAR-TRE-c317dd82-68
0.276
MAR-TRE-be9ff7d2-92
0.276
MAR-TRE-799db12b-7
0.276
MAR-TRE-799db12b-52
0.276
MAR-TRE-9d18ae8c-90
0.276
MAR-TRE-be9ff7d2-38
0.275
MAR-TRE-8190bb11-42
0.275
MAR-TRE-e82e6c98-85
0.275
MAR-TRE-66ac689e-26
0.274
MAR-TRE-4f781e27-90
0.274
MAR-TRE-c317dd82-3
0.274
MAR-TRE-c317dd82-30
0.273
MAR-TRE-be9ff7d2-55
0.273
MAR-TRE-e82e6c98-78
0.273
MAR-TRE-be9ff7d2-82
0.273
MAR-TRE-e82e6c98-36
0.273
MAR-TRE-a9136c7b-64
0.273
MAR-TRE-4f781e27-89
0.273
MAR-TRE-c317dd82-11
0.272
MAR-TRE-a9136c7b-7
0.272
MAR-TRE-9d18ae8c-78
0.272
MAR-TRE-e82e6c98-23
0.272
MAR-TRE-66ac689e-6
0.271
MAR-TRE-c317dd82-86
0.271
MAR-TRE-e82e6c98-35
0.271
MAR-TRE-c317dd82-34
0.271
MAR-TRE-8190bb11-39
0.270
MAR-TRE-66ac689e-47
0.270
MAR-TRE-799db12b-72
0.270
MAR-TRE-e82e6c98-41
0.270