MMsINC Database Search


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MMsINC code: MMs02373322

Type: Neutral
Formula: C₁₀H₆F₃N₅

SMILES:

FC(F)(F)c1cc2nc3c(nc2cc1)n[nH]c3N

InChI:

InChI=1/C10H6F3N5/c11-10(12,13)4-1-2-5-6(3-4)15-7-8(14)17-18-9(7)16-5/h1-3H,(H3,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6679 kcal/mol

Physical Properties
Molecular Weight: 253.187 g/mol	logS: -3.26135	SlogP: 2.4186	Reactive groups: 0

Topological Properties
Globularity: 0.0111254	Sterimol/B1: 2.63758	Sterimol/B2: 2.63856	Sterimol/B3: 3.33858
Sterimol/B4: 4.85061	Sterimol/L: 12.8787

Surface and Volume Properties
Accessible surface: 406.285	Positive charged surface: 181.649	Negative charged surface: 224.635	Volume: 191.125
Hydrophobic surface: 116.503	Hydrophilic surface: 289.782

Pharmacophoric Properties
Hydrogen bond donors: 3	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.