MMsINC Database Search


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MMsINC code: MMs01563507

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1cc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C15H12F3N3O3/c16-15(17,18)10-2-1-3-12(8-10)19-9-14(22)20-11-4-6-13(7-5-11)21(23)24/h1-8,19H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.758 kcal/mol

Physical Properties
Molecular Weight: 339.273 g/mol	logS: -5.02455	SlogP: 3.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0137961	Sterimol/B1: 2.50516	Sterimol/B2: 2.51719	Sterimol/B3: 3.24749
Sterimol/B4: 5.84551	Sterimol/L: 18.7956

Surface and Volume Properties
Accessible surface: 554.811	Positive charged surface: 227.498	Negative charged surface: 327.313	Volume: 274.25
Hydrophobic surface: 306.703	Hydrophilic surface: 248.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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.