Molecule Details

MAK-UNK-4b073b5c-8 View Submission
O=C1CN=CN1
Molecular Properties
SMILES:
O=C1CN=CN1
MW: 84.03
Fraction sp3: 0.33
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 41.46
cLogP: -0.86
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: FCH3837340
Mcule: MCULE-5776587038

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.333

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.258

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O=c1cn1

MAK-UNK-4b073b5c-1
0.238

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.235

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.227

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.214

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.213

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O=C1NCO1

ASH-UNK-e28bb067-4
0.208

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O=c1nn1

MAK-UNK-4b073b5c-5
0.200

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.190

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O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.190

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.178

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.176

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NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.175

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

MAR-TRE-423310b6-51
0.170

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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.170

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

MAR-TRE-423310b6-77
0.164

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

MAR-TRE-85681e92-72
0.163

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O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.163

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.162

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.160

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.157

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.156

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.154

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-67513f76-64
0.154

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.152

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.151

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Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.151

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.150

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.149

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.148

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O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

MAR-TRE-9c797165-13
0.147

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O=C1CN(c2ccc(NC(=O)CC3C[C@@H]4CC[C@@H](C3)N4)cn2)CCN1

MAR-TRE-4b834d9a-46
0.147

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Nc1ccccc1CCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-b77b7921-9
0.147

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.146

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

MAR-TRE-85681e92-87
0.146

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Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44
0.145

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.143

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O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.143

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.143

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.143

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NC1=CS(=O)(=O)C1

ABI-SAT-4a04da85-1
0.143

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Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78

PRA-UNK-e92af564-1
0.143

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NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1

MAR-TRE-b77b7921-30
0.143

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1

KUS-THE-322b9b63-7
0.141

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.140

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.140

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.140

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.140

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O=C(Cc1cncnc1)Nc1cccc(CC2CC(=O)N2)c1

RAL-MED-2de63afb-7
0.138

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COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.138

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.138

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.138

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Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.138

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NC(=O)C1=NCC(C2=CS(=O)(=O)CN2)=N1

ABI-SAT-27442b71-4
0.137

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.137

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Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1

DAR-DIA-8b715a25-11
0.137

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O=C1CN(c2ccc(NC(=O)CCC3CCNCC3)cn2)CCN1

MAR-TRE-74c6519b-90
0.137

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O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-9c797165-37
0.137

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C=S(=C)(c1ccsc1)N1CCN2CC1c1ccncc1NC2=O

MAK-UNK-bdda130a-5
0.137

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O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.136

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NCN(C(=O)CCl)c1ccc(F)cc1

MAK-UNK-e0fdfe28-1
0.136

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.136

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.136

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.135

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1

MAR-TRE-a9136c7b-31
0.135

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COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.135

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.135

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.135

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.135

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.135

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O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1

RAL-MED-2de63afb-3
0.134

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.134

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.134

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.133

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-f650c5f2-1
0.133

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N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28
0.133

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-5507155c-1
0.133

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C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

MAR-TRE-fffca54f-40
0.133

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.133

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O=c1[nH]nc(SC2c3ccccc3-c3ccccc32)n1C1CC1

KRI-MAR-d2e3ef86-18
0.133

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Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-73
0.133

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NC[C@H]1CC[C@@H](C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)O1

MAR-TRE-67513f76-84
0.133

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.132

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O=C1CN(c2cnc(CCl)[nH]2)C(=O)NC1=O

MAR-TRE-87acfbcc-56
0.132

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O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O

LAU-OPA-3eee07c1-2
0.132

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.131

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Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12

TIM-UNK-4ca1325a-1
0.131

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

MAR-TRE-85681e92-43
0.130

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O=C1CN(c2ccc(NC(=O)C[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-67513f76-9
0.130

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.130

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.130

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.130

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O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.130

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.129

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.129

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O=C1NCC(CNC(=O)c2conc2CCl)O1

MAR-TRE-a78003aa-56
0.129

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Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O

JUL-TUD-06b2044f-15
0.129

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O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.129

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCNC12

DAV-CRI-eab5efcb-3
0.129

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 06:26:43 +0000