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MMsINC code: MMs00626804

Type: Neutral
Formula: C₉H₁₁ClF₃N₅+2

SMILES:

Clc1ccc(NC(=[NH2+])NC(=[NH2+])N)cc1C(F)(F)F

InChI:

InChI=1/C9H9ClF3N5/c10-6-2-1-4(3-5(6)9(11,12)13)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-85.2993 kcal/mol

Physical Properties
Molecular Weight: 281.669 g/mol	logS: -3.90629	SlogP: -1.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0455048	Sterimol/B1: 2.16211	Sterimol/B2: 2.68393	Sterimol/B3: 3.16857
Sterimol/B4: 6.00226	Sterimol/L: 13.6307

Surface and Volume Properties
Accessible surface: 459.2	Positive charged surface: 241.011	Negative charged surface: 218.189	Volume: 217.625
Hydrophobic surface: 149.308	Hydrophilic surface: 309.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs00626806
CHEMBRIDGE-ZINC00470878