MMsINC Database Search


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MMsINC code: MMs01692669

Type: Neutral
Formula: C₁₆H₁₄F₃N₃O₄

SMILES:

FC(F)(F)c1cc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1

InChI:

InChI=1/C16H14F3N3O4/c1-26-14-8-12(22(24)25)5-6-13(14)21-15(23)9-20-11-4-2-3-10(7-11)16(17,18)19/h2-8,20H,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.106 kcal/mol

Physical Properties
Molecular Weight: 369.299 g/mol	logS: -5.07493	SlogP: 3.9843	Reactive groups: 0

Topological Properties
Globularity: 0.0142814	Sterimol/B1: 2.54958	Sterimol/B2: 2.77579	Sterimol/B3: 3.29009
Sterimol/B4: 7.75225	Sterimol/L: 18.8599

Surface and Volume Properties
Accessible surface: 589.576	Positive charged surface: 286.119	Negative charged surface: 303.457	Volume: 299.875
Hydrophobic surface: 340.936	Hydrophilic surface: 248.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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.