MMsINC Database Search


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MMsINC code: MMs00111324

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(cc1)CNc1cc([N+](=O)[O-])ccc1OC

InChI:

InChI=1/C15H13F3N2O3/c1-23-14-7-6-12(20(21)22)8-13(14)19-9-10-2-4-11(5-3-10)15(16,17)18/h2-8,19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9284 kcal/mol

Physical Properties
Molecular Weight: 326.274 g/mol	logS: -4.8464	SlogP: 4.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0586842	Sterimol/B1: 2.41073	Sterimol/B2: 3.61549	Sterimol/B3: 3.61964
Sterimol/B4: 9.02727	Sterimol/L: 15.6969

Surface and Volume Properties
Accessible surface: 540.907	Positive charged surface: 256.637	Negative charged surface: 284.27	Volume: 273.5
Hydrophobic surface: 335.292	Hydrophilic surface: 205.615

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.