MMsINC Database Search


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MMsINC code: MMs00627555

Type: Neutral
Formula: C₁₄H₁₅F₃N₂

SMILES:

FC(F)(F)c1nn(c(c1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C14H15F3N2/c1-13(2,3)12-9-11(14(15,16)17)18-19(12)10-7-5-4-6-8-10/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.013 kcal/mol

Physical Properties
Molecular Weight: 268.282 g/mol	logS: -3.66696	SlogP: 4.5001	Reactive groups: 0

Topological Properties
Globularity: 0.227083	Sterimol/B1: 2.40757	Sterimol/B2: 3.27855	Sterimol/B3: 4.87375
Sterimol/B4: 6.9696	Sterimol/L: 12.5912

Surface and Volume Properties
Accessible surface: 461.338	Positive charged surface: 218.516	Negative charged surface: 242.822	Volume: 241.375
Hydrophobic surface: 291.278	Hydrophilic surface: 170.06

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.