MMsINC Database Search


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MMsINC code: MMs00053440

Type: Neutral
Formula: C₇H₃F₃N₂O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7776 kcal/mol

Physical Properties
Molecular Weight: 252.104 g/mol	logS: -3.65994	SlogP: 2.5389	Reactive groups: 0

Topological Properties
Globularity: 0.0371556	Sterimol/B1: 2.16359	Sterimol/B2: 2.90179	Sterimol/B3: 4.15023
Sterimol/B4: 6.54615	Sterimol/L: 9.39228

Surface and Volume Properties
Accessible surface: 367.629	Positive charged surface: 84.5454	Negative charged surface: 283.084	Volume: 160.375
Hydrophobic surface: 76.4595	Hydrophilic surface: 291.1695

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.