MMsINC Database Search


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MMsINC code: MMs02133014

Type: Neutral
Formula: C₁₁H₉F₃N₂

SMILES:

FC(F)(F)c1nn(cc1-c1ccccc1)C

InChI:

InChI=1/C11H9F3N2/c1-16-7-9(8-5-3-2-4-6-8)10(15-16)11(12,13)14/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7497 kcal/mol

Physical Properties
Molecular Weight: 226.201 g/mol	logS: -3.35078	SlogP: 3.7766	Reactive groups: 0

Topological Properties
Globularity: 0.0843754	Sterimol/B1: 2.61288	Sterimol/B2: 2.87928	Sterimol/B3: 3.28199
Sterimol/B4: 5.70653	Sterimol/L: 12.4283

Surface and Volume Properties
Accessible surface: 405.986	Positive charged surface: 209.717	Negative charged surface: 196.269	Volume: 193.125
Hydrophobic surface: 281.418	Hydrophilic surface: 124.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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.