MMsINC Database Search


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MMsINC code: MMs01741930

Type: Neutral
Formula: C₇H₄F₃N₃

SMILES:

FC(F)(F)c1[nH]c2cccnc2n1

InChI:

InChI=1/C7H4F3N3/c8-7(9,10)6-12-4-2-1-3-11-5(4)13-6/h1-3H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3204 kcal/mol

Physical Properties
Molecular Weight: 187.124 g/mol	logS: -2.67187	SlogP: 2.2882	Reactive groups: 0

Topological Properties
Globularity: 0.02456	Sterimol/B1: 2.42665	Sterimol/B2: 2.77169	Sterimol/B3: 3.3368
Sterimol/B4: 3.84491	Sterimol/L: 10.4039

Surface and Volume Properties
Accessible surface: 330.705	Positive charged surface: 144.105	Negative charged surface: 186.6	Volume: 137.375
Hydrophobic surface: 151.177	Hydrophilic surface: 179.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01741931
IBS-ZINC00502649