MMsINC Database Search


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MMsINC code: MMs00105701

Type: Neutral
Formula: C₉H₄F₃N₃O₃

SMILES:

FC(F)(F)c1onc(n1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H4F3N3O3/c10-9(11,12)8-13-7(14-18-8)5-1-3-6(4-2-5)15(16)17/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.217 kcal/mol

Physical Properties
Molecular Weight: 259.143 g/mol	logS: -5.03051	SlogP: 2.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0108814	Sterimol/B1: 2.15485	Sterimol/B2: 2.49159	Sterimol/B3: 2.81672
Sterimol/B4: 5.07281	Sterimol/L: 14.099

Surface and Volume Properties
Accessible surface: 407.752	Positive charged surface: 110.163	Negative charged surface: 297.588	Volume: 183
Hydrophobic surface: 158.15	Hydrophilic surface: 249.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.