MMsINC Database Search


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MMsINC code: MMs00102061

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11F3N2O3/c17-16(18,19)13-3-1-2-4-14(13)20-15(22)10-7-11-5-8-12(9-6-11)21(23)24/h1-10H,(H,20,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5735 kcal/mol

Physical Properties
Molecular Weight: 336.269 g/mol	logS: -5.70747	SlogP: 4.577	Reactive groups: 0

Topological Properties
Globularity: 0.0109268	Sterimol/B1: 2.3555	Sterimol/B2: 3.20354	Sterimol/B3: 3.41629
Sterimol/B4: 5.39787	Sterimol/L: 18.0195

Surface and Volume Properties
Accessible surface: 538.706	Positive charged surface: 192.883	Negative charged surface: 345.822	Volume: 275.625
Hydrophobic surface: 331.453	Hydrophilic surface: 207.253

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.