MMsINC Database Search


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MMsINC code: MMs01602520

Type: Neutral
Formula: C₉H₄F₆N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-]

InChI:

InChI=1/C9H4F6N2O3/c10-8(11,12)5-3-4(1-2-6(5)17(19)20)16-7(18)9(13,14)15/h1-3H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.435 kcal/mol

Physical Properties
Molecular Weight: 302.13 g/mol	logS: -4.51674	SlogP: 3.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0337501	Sterimol/B1: 2.54691	Sterimol/B2: 2.96226	Sterimol/B3: 3.01431
Sterimol/B4: 5.6498	Sterimol/L: 12.8199

Surface and Volume Properties
Accessible surface: 415.835	Positive charged surface: 91.67	Negative charged surface: 324.165	Volume: 192.5
Hydrophobic surface: 103.556	Hydrophilic surface: 312.279

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.