MMsINC Database Search


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MMsINC code: MMs03376286

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)COc1cccnc1N

InChI:

InChI=1/C13H11F3N2O/c14-13(15,16)10-4-1-3-9(7-10)8-19-11-5-2-6-18-12(11)17/h1-7H,8H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4843 kcal/mol

Physical Properties
Molecular Weight: 268.238 g/mol	logS: -3.03371	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.130263	Sterimol/B1: 2.42908	Sterimol/B2: 2.4304	Sterimol/B3: 5.16226
Sterimol/B4: 5.87688	Sterimol/L: 14.6716

Surface and Volume Properties
Accessible surface: 473.169	Positive charged surface: 246.366	Negative charged surface: 226.802	Volume: 228
Hydrophobic surface: 277.292	Hydrophilic surface: 195.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.