MMsINC Database Search


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MMsINC code: MMs00605137

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1OC

InChI:

InChI=1/C16H14N2O3/c1-20-14-4-2-3-5-15(14)21-11-16(19)18-13-8-6-12(10-17)7-9-13/h2-9H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6898 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.833	SlogP: 2.58438	Reactive groups: 0

Topological Properties
Globularity: 0.0156598	Sterimol/B1: 2.32889	Sterimol/B2: 2.49884	Sterimol/B3: 3.1055
Sterimol/B4: 7.42295	Sterimol/L: 17.9678

Surface and Volume Properties
Accessible surface: 543.038	Positive charged surface: 337.066	Negative charged surface: 205.972	Volume: 270.75
Hydrophobic surface: 401.171	Hydrophilic surface: 141.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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.