MMsINC Database Search


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MMsINC code: MMs00614004

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)Nc1ccc(O)cc1)\C#N

InChI:

InChI=1/C16H12N2O3/c17-10-12(9-11-1-5-14(19)6-2-11)16(21)18-13-3-7-15(20)8-4-13/h1-9,19-20H,(H,18,21)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6671 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.52375	SlogP: 2.64348	Reactive groups: 0

Topological Properties
Globularity: 0.091169	Sterimol/B1: 2.32434	Sterimol/B2: 4.4968	Sterimol/B3: 5.06905
Sterimol/B4: 6.6783	Sterimol/L: 13.4415

Surface and Volume Properties
Accessible surface: 514.773	Positive charged surface: 291.833	Negative charged surface: 222.94	Volume: 260.25
Hydrophobic surface: 322.341	Hydrophilic surface: 192.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.