MMsINC Database Search


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MMsINC code: MMs03297495

Type: Neutral
Formula: C₁₄H₁₀F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1ccnc(NC)c1C#N

InChI:

InChI=1/C14H10F3N3/c1-19-13-12(8-18)11(5-6-20-13)9-3-2-4-10(7-9)14(15,16)17/h2-7H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2416 kcal/mol

Physical Properties
Molecular Weight: 277.249 g/mol	logS: -4.06832	SlogP: 3.99228	Reactive groups: 0

Topological Properties
Globularity: 0.0626377	Sterimol/B1: 3.27924	Sterimol/B2: 3.42852	Sterimol/B3: 4.60203
Sterimol/B4: 4.72324	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 473.605	Positive charged surface: 254.497	Negative charged surface: 214.889	Volume: 239.75
Hydrophobic surface: 285.633	Hydrophilic surface: 187.972

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.