MMsINC Database Search


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MMsINC code: MMs00101329

Type: Neutral
Formula: C₁₄H₉F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C14H9F3N2O3/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-12(11)19(21)22/h1-8H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8059 kcal/mol

Physical Properties
Molecular Weight: 310.231 g/mol	logS: -5.20165	SlogP: 4.1774	Reactive groups: 0

Topological Properties
Globularity: 0.116598	Sterimol/B1: 2.7849	Sterimol/B2: 2.83619	Sterimol/B3: 5.20495
Sterimol/B4: 5.30494	Sterimol/L: 14.5866

Surface and Volume Properties
Accessible surface: 484.23	Positive charged surface: 180.713	Negative charged surface: 303.517	Volume: 244.125
Hydrophobic surface: 284.546	Hydrophilic surface: 199.684

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.