MMsINC Database Search


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MMsINC code: MMs02612636

Type: Neutral
Formula: C₁₄H₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1n[nH]cc1-c1ncncc1

InChI:

InChI=1/C14H9F3N4/c15-14(16,17)10-3-1-2-9(6-10)13-11(7-20-21-13)12-4-5-18-8-19-12/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0592 kcal/mol

Physical Properties
Molecular Weight: 290.248 g/mol	logS: -4.57069	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.0707371	Sterimol/B1: 2.097	Sterimol/B2: 3.22908	Sterimol/B3: 4.802
Sterimol/B4: 7.10269	Sterimol/L: 13.5027

Surface and Volume Properties
Accessible surface: 460.257	Positive charged surface: 230.442	Negative charged surface: 229.815	Volume: 240.75
Hydrophobic surface: 220.85	Hydrophilic surface: 239.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.