Molecule Details

AND-WAB-bfd3647f-2 View Submission
CN1CCN(C(O)Cc2cncnc2)CC1
Molecular Properties
SMILES:
CN1CCN(C(O)Cc2cncnc2)CC1
MW: 222.292
Fraction sp3: 0.64
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 52.49
cLogP: -0.4151
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.333

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.326

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.295

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.286

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.279

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CC(O)C(NC(=O)Cc1cncnc1)N(C)C

MAK-UNK-748f8b7a-12
0.274

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.274

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.273

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.261

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.260

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.258

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.258

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O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.257

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.257

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.254

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.254

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.254

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.250

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.250

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-13
0.250

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.250

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-7
0.247

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.247

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.246

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.246

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CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.246

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.246

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.246

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.246

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CN1CCN(C(=O)Nc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-10
0.243

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.242

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.239

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.238

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.237

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.237

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O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-24
0.236

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.235

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-c317dd82-85
0.235

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CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-15
0.234

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COC1C=CC(CNc2cncnc2)(OC)O1

MAR-TRE-85681e92-90
0.232

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.231

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.230

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.229

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-be9ff7d2-55
0.228

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.226

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.224

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.224

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.224

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-c7881798-7
0.222

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Cc1c(C2C(CNC(=O)c3cncnc3)CC(=O)N2C)cnn1C

MAR-TRE-e82e6c98-82
0.222

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-82e3a7c7-4
0.222

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.221

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.221

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.221

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.220

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.220

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.220

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.219

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.217

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-82e3a7c7-5
0.217

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-c7881798-10
0.217

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.216

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Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C

MAR-TRE-e82e6c98-100
0.216

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.216

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.215

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.215

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.214

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O=C(NC(=S)CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-be9ff7d2-94
0.214

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CC/C(N)=N\c1cncnc1

SUG-SAT-424020ef-1
0.214

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.214

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.214

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.214

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.213

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.213

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.212

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CN1CCN(C(=O)c2ccccc2NC(=O)C(O)c2cccnc2)CC1

BAR-COM-4e090d3a-24
0.212

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.212

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CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1

JOH-IMS-cc7b4c67-1
0.211

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.211

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O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.211

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.211

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.211

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.210

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OCC(O)C(O)C(O)C(O)CNc1cncnc1

MAR-TRE-85681e92-97
0.210

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Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.209

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.208

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O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.208

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.208

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.207

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.207

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.206

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.206

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.205

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O=C(NCC(O)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-4f781e27-84
0.205

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CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-47
0.205

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O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.205

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.205

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CC(NC(=O)c1cncnc1)c1cnc2n1CCCC2

MAR-TRE-66ac689e-66
0.205

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.205

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CC(=O)NC1(c2noc(CNC(=O)c3cncnc3)n2)CCN(C)CC1

MAR-TRE-c317dd82-75
0.205

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Discussion:

Contributor: Andrew, Wabash College - Fri, 03 Apr 2020 03:29:40 +0000