MMsINC Database Search


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MMsINC code: MMs01338394

Type: Neutral
Formula: C₁₀H₉F₃N₂

SMILES:

FC(F)(F)c1cc(NCCC#N)ccc1

InChI:

InChI=1/C10H9F3N2/c11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14/h1,3-4,7,15H,2,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3084 kcal/mol

Physical Properties
Molecular Weight: 214.19 g/mol	logS: -2.49718	SlogP: 3.34248	Reactive groups: 0

Topological Properties
Globularity: 0.0269711	Sterimol/B1: 2.56292	Sterimol/B2: 2.63701	Sterimol/B3: 2.64012
Sterimol/B4: 5.32699	Sterimol/L: 14.073

Surface and Volume Properties
Accessible surface: 405.81	Positive charged surface: 187.438	Negative charged surface: 218.372	Volume: 183.625
Hydrophobic surface: 202.413	Hydrophilic surface: 203.397

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.