MMsINC Database Search


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MMsINC code: MMs00054893

Type: Neutral
Formula: C₁₃H₁₀F₃N

SMILES:

FC(F)(F)c1cc(ccc1)-c1ccc(N)cc1

InChI:

InChI=1/C13H10F3N/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(17)7-5-9/h1-8H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1215 kcal/mol

Physical Properties
Molecular Weight: 237.224 g/mol	logS: -4.58869	SlogP: 4.2661	Reactive groups: 0

Topological Properties
Globularity: 0.00964527	Sterimol/B1: 2.15664	Sterimol/B2: 2.49683	Sterimol/B3: 2.81353
Sterimol/B4: 6.10729	Sterimol/L: 13.4038

Surface and Volume Properties
Accessible surface: 421.996	Positive charged surface: 169.776	Negative charged surface: 241.149	Volume: 207
Hydrophobic surface: 257.781	Hydrophilic surface: 164.215

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.