MMsINC Database Search


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MMsINC code: MMs00044015

Type: Neutral
Formula: C₁₂H₉F₃N₂O

SMILES:

FC(F)(F)c1ccc(Oc2ccc(N)cc2)nc1

InChI:

InChI=1/C12H9F3N2O/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0046 kcal/mol

Physical Properties
Molecular Weight: 254.211 g/mol	logS: -2.99814	SlogP: 3.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0770441	Sterimol/B1: 2.47321	Sterimol/B2: 2.98176	Sterimol/B3: 4.34261
Sterimol/B4: 4.77142	Sterimol/L: 13.9593

Surface and Volume Properties
Accessible surface: 443.264	Positive charged surface: 224.809	Negative charged surface: 218.455	Volume: 209.5
Hydrophobic surface: 270.481	Hydrophilic surface: 172.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.