Molecule Details

Molecular Properties
SMILES:
CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O
MW: 231.08
Fraction sp3: 0.56
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 69.22
cLogP: 1.45
Covalent Warhead:
Covalent Fragment:

Filter6_benzyl_halide

Alkyl Halide

CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.509

View
CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.458

View
CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.433

View
O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.413

View
O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.413

View
CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.403

View
COC(CN(C)c1c[nH]nc1CCl)OC

MAR-TRE-423310b6-37
0.397

View
CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.391

View
COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.385

View
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.377

View
COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.373

View
O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.356

View
O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.355

View
O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1

MAR-TRE-423310b6-63
0.354

View
CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.344

View
O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.342

View
CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.339

View
O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.333

View
O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.333

View
NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.333

View
CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.333

View
CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.333

View
ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.328

View
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.328

View
O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.328

View
CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.328

View
O=C(O)CNC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-17
0.328

View
O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.328

View
ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.324

View
O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.318

View
COC(=O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-14
0.318

View
COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.317

View
O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.317

View
COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.317

View
O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.313

View
O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.312

View
COC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-22
0.312

View
NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.312

View
COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.312

View
O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.309

View
NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.309

View
O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.304

View
COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.304

View
O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.303

View
O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.303

View
C=CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-29
0.303

View
O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.303

View
CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.303

View
NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.302

View
NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.300

View
CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.299

View
NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.299

View
NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.296

View
O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.296

View
O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.295

View
NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.294

View
NC(CCOCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-47
0.288

View
CN(CCCN)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-93
0.286

View
O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.282

View
COC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-27
0.282

View
CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.281

View
CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.278

View
O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.275

View
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.275

View
O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.274

View
N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.273

View
NCCNCCNCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-33
0.273

View
N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.269

View
OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-87
0.265

View
N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.264

View
Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.261

View
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.259

View
NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.258

View
CC(C)(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-59
0.258

View
O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.254

View
NCCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-81
0.254

View
NCCNCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-86
0.254

View
O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-35
0.250

View
CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.250

View
ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.250

View
ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.246

View
CC(C)(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-32
0.246

View
CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCCO

MAR-TRE-36bf7dba-39
0.244

View
NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.243

View
CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O

MAR-TRE-36bf7dba-11
0.241

View
CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-89
0.239

View
COC1C=CC(CNc2c[nH]nc2CCl)(OC)O1

MAR-TRE-423310b6-18
0.237

View
CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-9
0.236

View
COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.231

View
OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.228

View
O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-26
0.226

View
CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.224

View
OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.224

View
ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.221

View
COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.221

View
CC(C)(C(=O)O)n1ccn(C(C)(C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-18
0.218

View
COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.217

View
O=c1c(F)cn(C2CCCO2)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-34
0.217

View
CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.216

View
COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.215

View

Discussion: