MMsINC Database Search


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MMsINC code: MMs01220088

Type: Neutral
Formula: C₁₅H₁₆F₃N₃O

SMILES:

FC(F)(F)c1n(ncc1C(=O)NCC(C)C)-c1ccccc1

InChI:

InChI=1/C15H16F3N3O/c1-10(2)8-19-14(22)12-9-20-21(13(12)15(16,17)18)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5724 kcal/mol

Physical Properties
Molecular Weight: 311.307 g/mol	logS: -3.62514	SlogP: 3.5884	Reactive groups: 0

Topological Properties
Globularity: 0.0324421	Sterimol/B1: 2.46935	Sterimol/B2: 3.63963	Sterimol/B3: 3.87672
Sterimol/B4: 4.15623	Sterimol/L: 17.3569

Surface and Volume Properties
Accessible surface: 522.886	Positive charged surface: 286.283	Negative charged surface: 236.603	Volume: 274.125
Hydrophobic surface: 357.349	Hydrophilic surface: 165.537

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.