MMsINC Database Search


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MMsINC code: MMs02155730

Type: Neutral
Formula: C₁₀H₁₁F₆N₅+2

SMILES:

FC(F)(F)c1cc(cc(NC(=[NH2+])NC(=[NH2+])N)c1)C(F)(F)F

InChI:

InChI=1/C10H9F6N5/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18/h1-3H,(H6,17,18,19,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-76.5199 kcal/mol

Physical Properties
Molecular Weight: 315.221 g/mol	logS: -4.22855	SlogP: -0.4624	Reactive groups: 0

Topological Properties
Globularity: 0.10228	Sterimol/B1: 3.17346	Sterimol/B2: 3.46585	Sterimol/B3: 4.81474
Sterimol/B4: 5.10445	Sterimol/L: 12.8791

Surface and Volume Properties
Accessible surface: 482.432	Positive charged surface: 221.988	Negative charged surface: 260.444	Volume: 230.75
Hydrophobic surface: 66.302	Hydrophilic surface: 416.13

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

MMs02155731
MAYBRIDGE-ZINC01044811