Molecule Details

MAK-UNK-4b073b5c-3 View Submission
O=C1NC(=O)N1
Molecular Properties
SMILES:
O=C1NC(=O)N1
MW: 86.01
Fraction sp3: 0.0
HBA: 2
HBD: 2
Rotatable Bonds: 0
TPSA: 58.2
cLogP: -0.58
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.385

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.333

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O=C1NCO1

ASH-UNK-e28bb067-4
0.250

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O=c1nn1

MAK-UNK-4b073b5c-5
0.250

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O=c1cn1

MAK-UNK-4b073b5c-1
0.214

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.190

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

MAK-UNK-4b073b5c-10
0.188

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.174

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.172

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.158

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.154

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

MAR-TRE-85681e92-87
0.152

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.150

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.148

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O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.147

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.143

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O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.139

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O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.139

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O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.139

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.138

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

MAR-TRE-fffca54f-40
0.135

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O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Br)cc1

NAU-LAT-1b663c1e-5
0.132

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

MAR-TRE-85681e92-43
0.132

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.130

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COc1ccc2c(c1F)C(=O)C(=O)N2

LOR-NOR-30067bb9-14
0.128

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NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-6
0.128

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.128

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

JAG-UCB-ef2c0e8e-9
0.128

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F

FUN-UNK-4860b43a-3
0.125

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

LOR-NOR-f9b26152-1
0.125

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O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Cl)cc1

NAU-LAT-1b663c1e-4
0.123

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

MAR-TRE-fffca54f-28
0.122

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

MAR-TRE-423310b6-51
0.122

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

SAD-SAT-edc8a235-10
0.121

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O=C1OC2C(O)C(O)OC2C1O

MAR-TRE-ebcc4ad6-40
0.121

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.120

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

MAR-TRE-423310b6-35
0.119

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

MAR-TRE-e86a56b5-65
0.118

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CC/C(N)=N\c1cncnc1

SUG-SAT-424020ef-1
0.118

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

DOM-UNK-a98196c8-1
0.118

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.116

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.115

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

MAK-UNK-95198336-17
0.115

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.115

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

MAR-TRE-c317dd82-8
0.115

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

MAR-TRE-8190bb11-65
0.115

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

MAR-TRE-2fd8122f-81
0.115

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CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O

MAR-TRE-66ac689e-38
0.113

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.113

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)C(=O)N1

MIC-UNK-fc94cdb5-2
0.113

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O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-10
0.113

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COC(=O)c1cc(Br)cc2c1NC(=O)C2=O

LOR-NOR-30067bb9-15
0.111

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O=C1NC(=O)C(CCS(=O)(=O)NC(=O)c2cncnc2)N1

MAR-TRE-c317dd82-87
0.111

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.111

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.111

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.111

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O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOC1

SAD-SAT-7d5528d9-56
0.111

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.111

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O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-4f781e27-31
0.109

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O=C1C2C=CC=CC2[Se]N1c1ccc(F)cc1

AMI-CSI-2ea5bed6-2
0.109

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O=C1Nc2ccc(OCCF)cc2C1=O

LOR-NOR-30067bb9-13
0.109

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

MAR-TRE-87acfbcc-56
0.109

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O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1O

NAU-LAT-ec9c7557-5
0.109

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

MAR-TRE-2fd8122f-27
0.109

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

MAR-TRE-85681e92-72
0.108

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

MAR-TRE-423310b6-48
0.106

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CCNc1ccc(-c2cccc(=O)[nH]2)cn1

ANN-UNI-26382800-1
0.106

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

MAR-TRE-66ac689e-2
0.105

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.105

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

MAR-TRE-2fd8122f-18
0.105

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O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O

MAR-LAB-ff9967db-8
0.105

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COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.104

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O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1

MAT-POS-450cb4f9-1
0.104

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Cc1nc(C2(NC(=O)CCl)CCCCC2)no1

MAR-TRE-6a44bbf2-25
0.104

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.104

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COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O

MAR-TRE-9c797165-5
0.103

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CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.103

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.103

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.102

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.102

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.102

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
0.102

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

RUB-POS-1325a9ea-23
0.102

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O=C1Nc2cc3ccc2C12CCC32Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-45
0.102

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
0.102

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.102

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O=C(NCC1CCC(CN2C(=O)NC3(CCOC3)C2=O)CC1)c1cncnc1

MAR-TRE-8190bb11-2
0.101

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COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(C)cc2)ccc1O

DAV-UNK-07f953a2-7
0.100

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

ALP-POS-90e38439-2
0.100

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

MIC-UNK-42806bd5-1
0.100

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Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1

RAF-POL-b61b4b25-5
0.100

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CC1(c2nc(O)sc2CCl)CCOC(=O)C1

MAR-TRE-aca67d11-88
0.100

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

NAU-LAT-ec9c7557-2
0.100

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C=CCC(=O)C(=O)CS(=O)(=O)C1C=C(O)CC2NOC=C21

WIL-LEE-364b6ea8-11
0.100

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

MAT-POS-500ca5bf-2
0.100

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.100

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

MIC-UNK-42806bd5-4
0.098

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O=C1NC(=O)C2(CCOC(CNC(=O)c3cncnc3)C2)N1

MAR-TRE-e82e6c98-36
0.098

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

ROB-UNI-daaf9793-2
0.098

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

NAU-LAT-a5c7d7cb-14
0.098

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Discussion:

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