MMsINC Database Search


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MMsINC code: MMs02197310

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2nn(cc2)C)ccc1

InChI:

InChI=1/C12H10F3N3O/c1-18-6-5-10(17-18)11(19)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6869 kcal/mol

Physical Properties
Molecular Weight: 269.226 g/mol	logS: -2.89439	SlogP: 3.3619	Reactive groups: 0

Topological Properties
Globularity: 0.0234576	Sterimol/B1: 2.29809	Sterimol/B2: 2.62775	Sterimol/B3: 3.4666
Sterimol/B4: 5.77345	Sterimol/L: 14.9398

Surface and Volume Properties
Accessible surface: 466.471	Positive charged surface: 233.209	Negative charged surface: 233.262	Volume: 223.75
Hydrophobic surface: 277.499	Hydrophilic surface: 188.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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.