MMsINC Database Search


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MMsINC code: MMs00233410

Type: Neutral
Formula: C₆H₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)N[N+](=O)[O-]

InChI:

InChI=1/C6H4F3N3O2/c7-6(8,9)4-1-2-5(10-3-4)11-12(13)14/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0008 kcal/mol

Physical Properties
Molecular Weight: 207.111 g/mol	logS: -1.98207	SlogP: 2.0155	Reactive groups: 1

Topological Properties
Globularity: 0.0233089	Sterimol/B1: 2.15733	Sterimol/B2: 2.65532	Sterimol/B3: 2.81331
Sterimol/B4: 4.8542	Sterimol/L: 11.5646

Surface and Volume Properties
Accessible surface: 337.441	Positive charged surface: 115.28	Negative charged surface: 222.16	Volume: 143
Hydrophobic surface: 107.606	Hydrophilic surface: 229.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.