MMsINC Database Search


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MMsINC code: MMs02948818

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)/C(=C/c1c2c(n(c1)CC(O)=O)cccc2)/C#N

InChI:

InChI=1/C19H13FN2O2/c20-16-7-5-13(6-8-16)14(10-21)9-15-11-22(12-19(23)24)18-4-2-1-3-17(15)18/h1-9,11H,12H2,(H,23,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2063 kcal/mol

Physical Properties
Molecular Weight: 320.323 g/mol	logS: -4.49385	SlogP: 4.19558	Reactive groups: 0

Topological Properties
Globularity: 0.0509761	Sterimol/B1: 2.5588	Sterimol/B2: 3.02588	Sterimol/B3: 3.52982
Sterimol/B4: 8.36403	Sterimol/L: 15.4715

Surface and Volume Properties
Accessible surface: 557.094	Positive charged surface: 274.014	Negative charged surface: 277.891	Volume: 298.625
Hydrophobic surface: 407.236	Hydrophilic surface: 149.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02948819
PUBCHEM-ZINC02871440