MMsINC Database Search


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MMsINC code: MMs00058711

Type: Neutral
Formula: C₉H₇F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NC(=O)C

InChI:

InChI=1/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3779 kcal/mol

Physical Properties
Molecular Weight: 248.16 g/mol	logS: -3.44111	SlogP: 2.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0301485	Sterimol/B1: 2.6103	Sterimol/B2: 2.65877	Sterimol/B3: 3.55901
Sterimol/B4: 5.33714	Sterimol/L: 12.5245

Surface and Volume Properties
Accessible surface: 395.607	Positive charged surface: 134.734	Negative charged surface: 260.873	Volume: 182.875
Hydrophobic surface: 180.645	Hydrophilic surface: 214.962

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.