MMsINC Database Search


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MMsINC code: MMs00803763

Type: Neutral
Formula: C₁₁H₉F₃N₂O

SMILES:

FC(F)(F)c1ccc(nc1)NCc1occc1

InChI:

InChI=1/C11H9F3N2O/c12-11(13,14)8-3-4-10(15-6-8)16-7-9-2-1-5-17-9/h1-6H,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9476 kcal/mol

Physical Properties
Molecular Weight: 242.2 g/mol	logS: -2.81048	SlogP: 3.8834	Reactive groups: 0

Topological Properties
Globularity: 0.0448515	Sterimol/B1: 2.98971	Sterimol/B2: 3.48256	Sterimol/B3: 3.49994
Sterimol/B4: 3.74793	Sterimol/L: 14.3358

Surface and Volume Properties
Accessible surface: 433.036	Positive charged surface: 195.594	Negative charged surface: 237.443	Volume: 200.125
Hydrophobic surface: 267.437	Hydrophilic surface: 165.599

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.