Common name
(3Z)-3-[amino(phenyl)methylene]indolin-2-one
IUPAC name
(3Z)-3-[amino(phenyl)methylene]indolin-2-one
SMILES
O=C1Nc2c(cccc2)C1=C(c3ccccc3)N
Common name
(3Z)-3-[amino(phenyl)methylene]indolin-2-one
IUPAC name
(3Z)-3-[amino(phenyl)methylene]indolin-2-one
SMILES
O=C1Nc2c(cccc2)C1=C(c3ccccc3)N
INCHI
InChI=1S/C15H12N2O/c16-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)17-15(13)18/h1-9H,16H2,(H,17,18)/b14-13-
FORMULA
C15H12N2O
Common name
(3Z)-3-[amino(phenyl)methylene]indolin-2-one
IUPAC name
(3Z)-3-[amino(phenyl)methylene]indolin-2-one
Molecular weight
236.269
clogP
2.433
clogS
-3.722
Frequency
0.0003
HBond Acceptor
1
HBond Donor
3
Total PolarSurface Area
55.12
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01662 | Nintedanib |
|
Antineoplastic Agents; Enzyme Inhibitors; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; | Nintedanib is indicated for the treatment of idiopathic pulmonary fibrosis (IPF). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x7o_ligand_2_15.mol2 | 2x7o | 1 | -8.13 | N/C(=C\1/c2ccccc2NC1=O)/c1ccccc1 | 18 |
| 4fe6_ligand_frag_0.mol2 | 4fe6 | 0.864407 | -7.11 | O=C1Nc2c(/C/1=C(/NC)\C)cccc2 | 14 |
| 2x2l_ligand_1_1.mol2 | 2x2l | 0.823529 | -8.64 | c1ccccc1/C=C\1/c2cc(ccc2NC1=O)N | 18 |
| 1ke5_ligand_1_0.mol2 | 1ke5 | 0.821429 | -7.43 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
| 1ke8_ligand_1_0.mol2 | 1ke8 | 0.821429 | -7.37 | N/C=C/1\C(=O)Nc2c1cccc2 | 12 |
| 1ke9_ligand_1_0.mol2 | 1ke9 | 0.821429 | -7.36 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
| 2x7o_ligand_1_3.mol2 | 2x7o | 0.821429 | -6.96 | N/C=C\1/c2ccccc2NC1=O | 12 |
| 2pe1_ligand_1_1.mol2 | 2pe1 | 0.8125 | -7.54 | C(=C\1/c2ccccc2NC1=O)/C | 12 |
| 1agw_ligand.mol2 | 1agw | 0.771654 | -8.77 | N1C(=O)/C(=C\c2ccc(cc2)N2CCN(C=O)CC2)/c2ccccc12 | 26 |
| 2x2l_ligand.mol2 | 2x2l | 0.742424 | -8.58 | c1cc(OC)ccc1/C=C\1/c2cc(ccc2NC1=O)N | 21 |
100 ,
11
