MMsINC Database Search


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MMsINC code: MMs02126703

Type: Neutral
Formula: C₉H₁₂F₃N₅+2

SMILES:

FC(F)(F)c1cc(NC(=[NH2+])NC(=[NH2+])N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-83.068 kcal/mol

Physical Properties
Molecular Weight: 247.224 g/mol	logS: -3.172	SlogP: -1.7927	Reactive groups: 0

Topological Properties
Globularity: 0.081545	Sterimol/B1: 2.19746	Sterimol/B2: 2.49208	Sterimol/B3: 4.41161
Sterimol/B4: 5.64261	Sterimol/L: 13.1323

Surface and Volume Properties
Accessible surface: 439.075	Positive charged surface: 254.717	Negative charged surface: 184.358	Volume: 205.125
Hydrophobic surface: 125.401	Hydrophilic surface: 313.674

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

MMs02126705
MAYBRIDGE-ZINC00061081