Molecule Details

O=C(Cc1cncnc1)NCN1CCNCC1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cncnc1)NCN1CCNCC1
MW: 235.14
Fraction sp3: 0.55
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 70.15
cLogP: -1.0
Covalent Warhead:
Covalent Fragment:

non_ring_CH2O_acetal

acyclic N-C-N

c1cnc(N2CCC3(CCOC3)C2)cn1

AAR-POS-0daf6b7e-27

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.564

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.444

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.443

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.433

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.410

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.406

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.400

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.393

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

MAK-UNK-748f8b7a-14
0.383

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.365

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

MAK-UNK-748f8b7a-12
0.344

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.342

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.338

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

MAK-UNK-748f8b7a-3
0.338

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.324

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O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.319

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CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.313

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O=C(CN1CCNCC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-44
0.311

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.307

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O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1

ADA-UCB-b1b30a00-3
0.305

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

MAK-UNK-748f8b7a-2
0.304

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O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.296

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

MAR-TRE-be9ff7d2-94
0.296

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

MAR-TRE-e82e6c98-47
0.292

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

RAL-MED-2de63afb-7
0.291

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O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.289

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.289

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

RAL-MED-2de63afb-3
0.284

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

BAR-COM-4e090d3a-39
0.284

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Cl[Au+]=c1n(CCN2CCNCC2)ccn1CCN1CCNCC1

MAR-TRE-d3c2bf0e-21
0.281

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.281

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

RAL-MED-2de63afb-8
0.280

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

RAL-MED-2de63afb-13
0.280

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.280

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.280

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

MAR-TRE-c317dd82-6
0.278

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.277

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.275

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.275

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.275

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.274

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CC(=O)NCCc1c[nH]c2c(CN3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-2
0.274

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.272

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O=C(NS(=O)(=O)c1cnc2n1CCNC2)c1cncnc1

MAR-TRE-e82e6c98-98
0.272

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.272

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Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-2
0.271

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.270

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.270

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.270

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

MAR-TRE-4f781e27-12
0.270

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

MAR-TRE-66ac689e-26
0.269

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.268

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CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.267

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.265

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

MAR-TRE-4f781e27-49
0.264

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.262

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.262

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

MAR-TRE-85681e92-61
0.262

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.260

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

MAR-TRE-e82e6c98-22
0.260

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.260

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C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1

AGN-NEW-051944a9-3
0.260

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.259

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.259

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.259

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CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.258

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C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1

AGN-NEW-051944a9-1
0.257

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

MAR-TRE-c317dd82-96
0.257

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.257

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)NCCO

MAR-TRE-c317dd82-91
0.256

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.256

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.256

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.256

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

MAR-TRE-be9ff7d2-92
0.256

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CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.256

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O=C(Nc1cccnc1)N(CN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-4
0.256

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.254

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

MAR-TRE-92684b97-78
0.254

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.253

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

MAR-TRE-e82e6c98-26
0.253

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CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.253

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.253

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.253

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.253

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.253

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.253

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.253

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.253

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.253

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.250

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O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.250

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

MAR-TRE-799db12b-72
0.250

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.250

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O=C(Nc1cccnc1)N(CCN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-10
0.250

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CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21

MAR-TRE-c317dd82-33
0.250

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.250

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.250

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.250

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O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.250

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O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1

MAR-TRE-c317dd82-93
0.250

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Discussion: