Molecule Details

SUG-SAT-424020ef-2 View Submission
N=C(N)Cc1ncncc1N
Molecular Properties
SMILES:
N=C(N)Cc1ncncc1N
MW: 151.09
Fraction sp3: 0.17
HBA: 4
HBD: 3
Rotatable Bonds: 2
TPSA: 101.67
cLogP: -0.46
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

imine

aniline

acyclic C=N-H

Imine 3

CCC(=N)N

AAR-POS-d2a4d1df-17

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.314

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.273

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CC/C(N)=N\c1cncnc1

SUG-SAT-424020ef-1
0.245

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

MAR-TRE-85681e92-81
0.234

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.226

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

SID-ELM-1f105489-4
0.222

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.220

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.220

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

MAR-TRE-85681e92-73
0.218

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.212

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

MAR-TRE-85681e92-77
0.212

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

MAR-TRE-85681e92-88
0.211

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.210

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.208

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

SID-ELM-1f105489-7
0.203

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.200

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.196

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O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.194

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O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.193

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

MAR-TRE-85681e92-22
0.190

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Nc1ncncc1CNC(=O)C(=O)Nc1ccc(F)c(F)c1

WIL-UNI-1faa9b10-3
0.189

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.189

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Cc1ncc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-a9136c7b-56
0.188

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.188

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.188

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

MAR-TRE-85681e92-74
0.188

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CC(C)(O)c1ccc2cncc(N)c2c1

EDJ-MED-305b0cb7-3
0.186

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N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.186

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N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-7
0.186

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.186

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

JOH-IMS-4b4cc7e6-4
0.185

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.185

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.185

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.184

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.183

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.183

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Cc1ncncc1C#CCNCCc1ccccc1

MAK-UNK-194150d3-17
0.183

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O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.182

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N=C(N)SCCCSC(=N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-14
0.182

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

MAR-TRE-85681e92-57
0.182

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.181

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Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-69
0.181

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

MAR-TRE-85681e92-71
0.180

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.180

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.180

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.179

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

MAR-TRE-87acfbcc-26
0.179

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

SID-ELM-1f105489-1
0.178

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.178

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N=C(N)SCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-4
0.177

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O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.176

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.176

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NC1=C/C(=C\Cc2cnccn2)C=C(CO)S1

ALE-WAB-df089d7a-1
0.176

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CCc1ncnc(N)c1C#CCNCCc1ccccc1

MAK-UNK-194150d3-15
0.176

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-8
0.176

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O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-22
0.176

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.176

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

MAR-TRE-85681e92-65
0.175

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.175

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N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.175

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.174

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

SID-ELM-1f105489-13
0.173

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.173

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O=C1NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-87
0.173

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CC(=O)Nc1cncc(N)c1

DAN-PUR-19f24f0c-1
0.173

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CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.172

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

MAR-TRE-85681e92-97
0.172

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.172

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.172

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N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.172

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CCC(=N)N

AAR-POS-d2a4d1df-17
0.171

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N=C(N)CCl

SAD-SAT-1b030f84-1
0.171

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O=C(Nc1ncc2c(n1)CCC(C(=O)O)C2)c1cncnc1

MAR-TRE-4f781e27-13
0.171

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Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1

BAR-COM-4e090d3a-5
0.170

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Nc1cncc2c1CCCC2

EDJ-MED-305b0cb7-2
0.170

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Nc1cncc2ccncc12

EDJ-MED-305b0cb7-1
0.170

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

MAK-UNK-748f8b7a-14
0.169

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CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.169

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.169

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.169

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.169

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.169

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O=C(Nc1ccccc1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-17
0.169

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.169

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.169

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.169

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O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-66ac689e-24
0.169

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.167

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O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.167

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.167

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.167

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.167

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.167

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.167

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.167

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.167

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O=C(NCc1nc(-c2nn[nH]n2)cs1)c1cncnc1

MAR-TRE-be9ff7d2-34
0.164

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O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.164

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.164

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.164

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Discussion:

Contributor: Sughan Karunakaran, SATEC - Wed, 20 May 2020 02:10:28 +0000