Molecule Details

MAK-UNK-4b073b5c-4 View Submission
O=C1NCN1
Molecular Properties
SMILES:
O=C1NCN1
MW: 72.03
Fraction sp3: 0.5
HBA: 1
HBD: 2
Rotatable Bonds: 0
TPSA: 41.13
cLogP: -0.74
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.385

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O=C1NCO1

ASH-UNK-e28bb067-4
0.375

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.227

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.222

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.222

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O=c1nn1

MAK-UNK-4b073b5c-5
0.214

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.208

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O=c1cn1

MAK-UNK-4b073b5c-1
0.188

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.185

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

SAD-SAT-edc8a235-10
0.182

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.174

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

MAK-UNK-4b073b5c-10
0.167

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.167

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.163

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.148

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C=CC(=O)N1CCCNC(=O)[C@@H]1CC(C)C

DAV-IMP-59dd6621-8
0.143

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.143

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

MAR-TRE-423310b6-51
0.143

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CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O

JUL-TUD-06b2044f-65
0.140

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

MAR-TRE-c317dd82-96
0.137

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.137

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CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1

MAR-TRE-3724962b-17
0.137

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.137

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

ABI-SAT-4a04da85-1
0.136

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.136

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.135

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

MAR-TRE-2fd8122f-81
0.132

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O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.132

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

MAR-TRE-85681e92-72
0.132

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.130

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.130

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

MAR-TRE-fffca54f-40
0.128

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

MAR-TRE-2fd8122f-27
0.128

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.125

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.125

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.125

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.122

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.122

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Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1

JAG-UCB-ef2c0e8e-9
0.122

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CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1

RED-RED-10c9212c-45
0.121

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CC1CCC(C(C)C)C(=O)C1

MAK-UNK-0cb6a3ad-7
0.121

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O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-55
0.121

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O=C1NC(=O)C2(CCC(C(=O)Nc3cccnc3)CC2)N1

MAR-TRE-2fd8122f-18
0.121

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2

PAU-UNI-6d15a9f5-2
0.121

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CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.121

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

MAR-TRE-9c797165-44
0.120

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.120

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COc1ccc2c(c1F)NC(=O)C2=O

LOR-NOR-f9b26152-1
0.119

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.119

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.118

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.118

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.118

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

MAR-TRE-be9ff7d2-94
0.118

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.118

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.118

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O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O

NAU-LAT-ec9c7557-2
0.118

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

MAR-TRE-423310b6-77
0.118

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.118

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CC1(C)CNC(=O)c2nc(CC3=CCCCC3)[nH]c2C1

MAT-POS-ea426761-65
0.117

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.117

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

MAR-TRE-fffca54f-28
0.116

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O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-2
0.116

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.115

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.115

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.115

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O=C1NC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-2
0.115

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CC(C)(C)C(=O)Nc1cnccc1C1OCCO1

MAR-TRE-9c797165-9
0.115

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.115

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COC1CC2=CC=CNC2CC1OS(=O)(=O)O

WIL-LEE-364b6ea8-12
0.115

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.115

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O=C1C=C[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)CN1

DEM-REL-172c3d60-4
0.115

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Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1

MAR-TRE-be9ff7d2-29
0.115

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)CC(=O)N2

MAR-TRE-4f781e27-59
0.115

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O=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccnc1

MAR-TRE-2fd8122f-20
0.114

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O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.114

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.114

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

MAR-TRE-423310b6-35
0.114

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

RAL-MED-2de63afb-9
0.113

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.113

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O=C1NCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-42806bd5-4
0.113

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O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.113

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O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1

IND-SYN-6c8299e8-12
0.113

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-9
0.111

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O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1

RAL-MED-2de63afb-13
0.111

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O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.111

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C=CC(=O)N1CSC1

SAD-SAT-edc8a235-6
0.111

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.111

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

MAR-TRE-85681e92-87
0.111

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.111

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NCC(=O)N1CNC1

ASH-UNK-e28bb067-3
0.111

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.111

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.111

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

DOM-UNK-a98196c8-1
0.111

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.111

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O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.111

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.111

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O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.111

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

MIC-UNK-42806bd5-3
0.109

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

ALP-POS-8b8a49e1-1
0.109

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CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.109

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Discussion:

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