MMsINC Database Search


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MMsINC code: MMs03153819

Type: Neutral
Formula: C₁₈H₁₆F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H16F3N3/c1-24-16(14-5-3-2-4-6-14)12-23-17(24)22-11-13-7-9-15(10-8-13)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1469 kcal/mol

Physical Properties
Molecular Weight: 331.341 g/mol	logS: -5.50094	SlogP: 5.6551	Reactive groups: 0

Topological Properties
Globularity: 0.0371205	Sterimol/B1: 2.65316	Sterimol/B2: 3.41264	Sterimol/B3: 3.94551
Sterimol/B4: 5.80997	Sterimol/L: 18.7722

Surface and Volume Properties
Accessible surface: 568.914	Positive charged surface: 307.982	Negative charged surface: 260.932	Volume: 301.25
Hydrophobic surface: 425.624	Hydrophilic surface: 143.29

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.