MMsINC Database Search


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MMsINC code: MMs02398445

Type: Neutral
Formula: C₁₃H₁₁F₃N₅+

SMILES:

FC(F)(F)c1nc(NCc2ccccc2)c2[nH]c[nH+]c2n1

InChI:

InChI=1/C13H10F3N5/c14-13(15,16)12-20-10(9-11(21-12)19-7-18-9)17-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,17,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.424 kcal/mol

Physical Properties
Molecular Weight: 294.26 g/mol	logS: -4.21154	SlogP: 2.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0756616	Sterimol/B1: 3.64051	Sterimol/B2: 3.64909	Sterimol/B3: 5.25717
Sterimol/B4: 5.59739	Sterimol/L: 14.0905

Surface and Volume Properties
Accessible surface: 508.385	Positive charged surface: 293.751	Negative charged surface: 214.635	Volume: 249.75
Hydrophobic surface: 238.689	Hydrophilic surface: 269.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02398446
NCID-ZINC04726480