MMsINC Database Search


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MMsINC code: MMs00056662

Type: Neutral
Formula: C₁₂H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C12H13F3N2O2/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.359 kcal/mol

Physical Properties
Molecular Weight: 274.242 g/mol	logS: -3.91322	SlogP: 3.9154	Reactive groups: 0

Topological Properties
Globularity: 0.119563	Sterimol/B1: 2.48602	Sterimol/B2: 3.60569	Sterimol/B3: 3.63446
Sterimol/B4: 6.71046	Sterimol/L: 12.9901

Surface and Volume Properties
Accessible surface: 439.395	Positive charged surface: 215.495	Negative charged surface: 223.9	Volume: 224.75
Hydrophobic surface: 260.537	Hydrophilic surface: 178.858

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