MMsINC Database Search


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MMsINC code: MMs00023605

Type: Neutral
Formula: C₁₀H₁₂F₃N

SMILES:

FC(F)(F)c1cc(ccc1N)C(C)C

InChI:

InChI=1/C10H12F3N/c1-6(2)7-3-4-9(14)8(5-7)10(11,12)13/h3-6H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.571 kcal/mol

Physical Properties
Molecular Weight: 203.207 g/mol	logS: -3.66667	SlogP: 3.7225	Reactive groups: 0

Topological Properties
Globularity: 0.124988	Sterimol/B1: 2.37466	Sterimol/B2: 4.27045	Sterimol/B3: 4.33487
Sterimol/B4: 4.87387	Sterimol/L: 10.6334

Surface and Volume Properties
Accessible surface: 381.905	Positive charged surface: 197.816	Negative charged surface: 184.09	Volume: 180.625
Hydrophobic surface: 197.695	Hydrophilic surface: 184.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.