MMsINC Database Search


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MMsINC code: MMs03106803

Type: Neutral
Formula: C₁₂H₁₀F₃N₃

SMILES:

FC(F)(F)c1ccccc1-c1ncnc(NC)c1

InChI:

InChI=1/C12H10F3N3/c1-16-11-6-10(17-7-18-11)8-4-2-3-5-9(8)12(13,14)15/h2-7H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2091 kcal/mol

Physical Properties
Molecular Weight: 253.227 g/mol	logS: -3.84719	SlogP: 3.5156	Reactive groups: 0

Topological Properties
Globularity: 0.0186426	Sterimol/B1: 2.63441	Sterimol/B2: 2.64176	Sterimol/B3: 3.61669
Sterimol/B4: 6.48456	Sterimol/L: 12.4155

Surface and Volume Properties
Accessible surface: 423.54	Positive charged surface: 238.568	Negative charged surface: 180	Volume: 214.125
Hydrophobic surface: 259.02	Hydrophilic surface: 164.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.