MMsINC Database Search


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MMsINC code: MMs01524067

Type: Neutral
Formula: C₁₃H₉F₃N₂O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C13H9F3N2O2/c14-13(15,16)20-11-3-1-10(2-4-11)18-12(19)9-5-7-17-8-6-9/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8678 kcal/mol

Physical Properties
Molecular Weight: 282.221 g/mol	logS: -3.28606	SlogP: 3.6524	Reactive groups: 0

Topological Properties
Globularity: 0.0188889	Sterimol/B1: 2.12714	Sterimol/B2: 2.79635	Sterimol/B3: 3.53848
Sterimol/B4: 4.96671	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 467.235	Positive charged surface: 231.259	Negative charged surface: 235.977	Volume: 229.125
Hydrophobic surface: 295.448	Hydrophilic surface: 171.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.