MMsINC Database Search


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MMsINC code: MMs02132228

Type: Neutral
Formula: C₁₅H₁₀F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C15H10F3NO/c1-9-2-7-12-13(8-9)20-14(19-12)10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7149 kcal/mol

Physical Properties
Molecular Weight: 277.245 g/mol	logS: -6.23102	SlogP: 5.13352	Reactive groups: 0

Topological Properties
Globularity: 0.00821046	Sterimol/B1: 2.51211	Sterimol/B2: 2.81673	Sterimol/B3: 2.83454
Sterimol/B4: 5.21435	Sterimol/L: 15.8283

Surface and Volume Properties
Accessible surface: 483.529	Positive charged surface: 214.709	Negative charged surface: 268.82	Volume: 237.375
Hydrophobic surface: 342.792	Hydrophilic surface: 140.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.