MMsINC Database Search


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MMsINC code: MMs02126735

Type: Neutral
Formula: C₁₁H₇F₃N₂

SMILES:

FC(F)(F)c1nc(ncc1)-c1ccccc1

InChI:

InChI=1/C11H7F3N2/c12-11(13,14)9-6-7-15-10(16-9)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0431 kcal/mol

Physical Properties
Molecular Weight: 224.185 g/mol	logS: -4.18287	SlogP: 3.4739	Reactive groups: 0

Topological Properties
Globularity: 0.0132411	Sterimol/B1: 2.15434	Sterimol/B2: 2.81599	Sterimol/B3: 3.56949
Sterimol/B4: 5.01431	Sterimol/L: 12.5267

Surface and Volume Properties
Accessible surface: 400.338	Positive charged surface: 176.405	Negative charged surface: 218.397	Volume: 186.375
Hydrophobic surface: 276.215	Hydrophilic surface: 124.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.