MMsINC Database Search


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MMsINC code: MMs00760822

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCc2ccccc2)cc1

InChI:

InChI=1/C14H11F3N2O2/c15-14(16,17)11-6-7-12(13(8-11)19(20)21)18-9-10-4-2-1-3-5-10/h1-8,18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5649 kcal/mol

Physical Properties
Molecular Weight: 296.248 g/mol	logS: -4.79602	SlogP: 4.8036	Reactive groups: 0

Topological Properties
Globularity: 0.0692546	Sterimol/B1: 3.58686	Sterimol/B2: 3.70315	Sterimol/B3: 4.04611
Sterimol/B4: 4.98056	Sterimol/L: 15.1557

Surface and Volume Properties
Accessible surface: 496.838	Positive charged surface: 191.84	Negative charged surface: 304.997	Volume: 246
Hydrophobic surface: 311.778	Hydrophilic surface: 185.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.