Molecule Details

MIH-UNI-3396182e-2 View Submission
Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1
Molecular Properties
SMILES:
Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1
MW: 276.343
Fraction sp3: 0.06
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 63.83
cLogP: 3.77782
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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Cc1ccncc1Nc1cc(-c2ccccc2CCS(N)(=O)=O)cc(N)n1

MIH-UNI-3396182e-3
0.524

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Cc1ccncc1Nc1cccc(N)n1

MIH-UNI-3396182e-1
0.500

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Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1

MIH-UNI-3396182e-4
0.367

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.342

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C=CC(=O)Nc1ccccc1Nc1cnccc1C

LON-WEI-af038623-7
0.342

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.329

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.329

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.324

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.324

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.321

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.321

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.318

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.318

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.317

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Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.316

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.316

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.316

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.316

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Cc1ccncc1N[C@@H]1C[C@@H](c2ccccc2)C[C@H](N)O1

MIH-UNI-3396182e-10
0.313

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.312

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.312

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.312

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Cc1cc(F)cc(CCc2ccnc(Nc3cnccc3C)c2)c1

WAR-XCH-bdd24732-23
0.310

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.308

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.308

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Cc1ccncc1Nc1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-2
0.305

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.300

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.296

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.295

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.295

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.295

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Cc1ccncc1NC(C)C(CNS(C)(O)O)c1ccccc1

MAR-UNA-df66f71a-1
0.294

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.293

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Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.292

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CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.292

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.292

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.290

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.290

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Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-2
0.287

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.286

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.286

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.286

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.284

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Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.284

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.284

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.284

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.284

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.284

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.282

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.282

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.282

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COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.282

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.281

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Cc1ccncc1NC(=O)c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-16
0.281

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Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-3
0.280

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.280

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.279

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Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.279

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.279

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21

DAR-DIA-53551c05-2
0.278

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.278

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.276

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COc1cccc(CC(Nc2cnccc2C)C(F)(F)F)c1

ALP-POS-95b75b4d-15
0.276

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.276

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.276

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.276

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.276

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.276

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.276

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Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.276

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.276

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.276

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Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1

JAN-GHE-83b26c96-21
0.275

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.275

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.274

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.274

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.274

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.274

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NC(=O)CCc1ccccc1-c1cc(N)nc(Nc2cccnc2)c1

MIH-UNI-3396182e-12
0.274

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn[nH]c2-c2ccccc2)c1

CHO-MSK-6e55470f-6
0.274

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Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.273

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-17
0.273

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.273

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.273

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.272

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.272

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.272

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.272

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.272

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

BEN-DND-6de5dfa0-10
0.272

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.272

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

EDJ-MED-3c65e9ce-1
0.272

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

BEN-DND-93268d01-8
0.272

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.272

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

BEN-DND-6de5dfa0-7
0.271

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Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.271

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.271

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

BEN-DND-09b88bf4-6
0.271

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.271

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.271

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Discussion:

Contributor: Mihaela Smilova, University of Oxford - Fri, 03 Apr 2020 00:21:45 +0000