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MMsINC code: MMs01729712

Type: Ionized
Formula: C₉H₁₁F₃N₅+

SMILES:

FC(F)(F)c1ccccc1NC(NC(=[NH2+])N)=N

InChI:

InChI=1/C9H10F3N5/c10-9(11,12)5-3-1-2-4-6(5)16-8(15)17-7(13)14/h1-4H,(H6,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-84.0746 kcal/mol

Physical Properties
Molecular Weight: 246.216 g/mol	logS: -3.19639	SlogP: 0.02697	Reactive groups: 0

Topological Properties
Globularity: 0.0429939	Sterimol/B1: 2.38031	Sterimol/B2: 3.35809	Sterimol/B3: 3.41523
Sterimol/B4: 5.63999	Sterimol/L: 13.3068

Surface and Volume Properties
Accessible surface: 428.996	Positive charged surface: 233.659	Negative charged surface: 195.337	Volume: 199.875
Hydrophobic surface: 147.643	Hydrophilic surface: 281.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01729711
IBS-ZINC00089523