MMsINC Database Search


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MMsINC code: MMs01265020

Type: Neutral
Formula: C₁₅H₁₃F₃N₂

SMILES:

FC(F)(F)c1ccc(nc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C15H13F3N2/c16-15(17,18)12-5-7-14(19-9-12)20-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0755 kcal/mol

Physical Properties
Molecular Weight: 278.277 g/mol	logS: -4.47589	SlogP: 4.64414	Reactive groups: 0

Topological Properties
Globularity: 0.0442135	Sterimol/B1: 2.50354	Sterimol/B2: 2.75933	Sterimol/B3: 3.40761
Sterimol/B4: 6.58978	Sterimol/L: 14.3446

Surface and Volume Properties
Accessible surface: 483.528	Positive charged surface: 267.274	Negative charged surface: 216.255	Volume: 245.75
Hydrophobic surface: 351.23	Hydrophilic surface: 132.298

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.