MMsINC Database Search


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MMsINC code: MMs02363448

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₅

SMILES:

FC(F)(F)c1ccccc1NC(OCCOc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C16H13F3N2O5/c17-16(18,19)13-3-1-2-4-14(13)20-15(22)26-10-9-25-12-7-5-11(6-8-12)21(23)24/h1-8H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6768 kcal/mol

Physical Properties
Molecular Weight: 370.283 g/mol	logS: -5.35529	SlogP: 4.5526	Reactive groups: 0

Topological Properties
Globularity: 0.0514928	Sterimol/B1: 3.04736	Sterimol/B2: 3.55999	Sterimol/B3: 4.38906
Sterimol/B4: 4.90576	Sterimol/L: 19.2628

Surface and Volume Properties
Accessible surface: 595.015	Positive charged surface: 265.931	Negative charged surface: 329.084	Volume: 297.75
Hydrophobic surface: 370.7	Hydrophilic surface: 224.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.