MMsINC Database Search


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MMsINC code: MMs00111379

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(ccc1)CNc1cc([N+](=O)[O-])ccc1OC

InChI:

InChI=1/C15H13F3N2O3/c1-23-14-6-5-12(20(21)22)8-13(14)19-9-10-3-2-4-11(7-10)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)=98.6008 kcal/mol

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

Topological Properties
Globularity: 0.104349	Sterimol/B1: 2.42397	Sterimol/B2: 4.02433	Sterimol/B3: 4.3059
Sterimol/B4: 9.03807	Sterimol/L: 14.8922

Surface and Volume Properties
Accessible surface: 543.584	Positive charged surface: 254.368	Negative charged surface: 289.215	Volume: 270.375
Hydrophobic surface: 337.72	Hydrophilic surface: 205.864

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.