MMsINC Database Search


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MMsINC code: MMs00545446

Type: Neutral
Formula: C₁₃H₉F₄N₃

SMILES:

Fc1ccccc1\C=N\Nc1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C13H9F4N3/c14-11-4-2-1-3-9(11)7-19-20-12-6-5-10(8-18-12)13(15,16)17/h1-8H,(H,18,20)/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3992 kcal/mol

Physical Properties
Molecular Weight: 283.228 g/mol	logS: -3.41156	SlogP: 3.997	Reactive groups: 0

Topological Properties
Globularity: 0.00548778	Sterimol/B1: 2.15785	Sterimol/B2: 2.81262	Sterimol/B3: 3.93849
Sterimol/B4: 4.55574	Sterimol/L: 15.8596

Surface and Volume Properties
Accessible surface: 482.208	Positive charged surface: 233.781	Negative charged surface: 248.426	Volume: 232.5
Hydrophobic surface: 321.859	Hydrophilic surface: 160.349

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.