MMsINC Database Search


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MMsINC code: MMs00020671

Type: Neutral
Formula: C₁₁H₈F₃NO

SMILES:

FC(F)(F)c1nc2c(cc(cc2)C)c(O)c1

InChI:

InChI=1/C11H8F3NO/c1-6-2-3-8-7(4-6)9(16)5-10(15-8)11(12,13)14/h2-5H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.85 kcal/mol

Physical Properties
Molecular Weight: 227.185 g/mol	logS: -3.29486	SlogP: 3.57912	Reactive groups: 0

Topological Properties
Globularity: 0.0251699	Sterimol/B1: 2.17839	Sterimol/B2: 2.84842	Sterimol/B3: 4.38025
Sterimol/B4: 4.58797	Sterimol/L: 12.1495

Surface and Volume Properties
Accessible surface: 397.227	Positive charged surface: 175.116	Negative charged surface: 216.801	Volume: 185.75
Hydrophobic surface: 229.778	Hydrophilic surface: 167.449

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.