MMsINC Database Search


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MMsINC code: MMs02191837

Type: Neutral
Formula: C₁₉H₁₃F₃N₂

SMILES:

FC(F)(F)c1ccc(cc1)Cn1c2c(nc1)cc1c(c2)cccc1

InChI:

InChI=1/C19H13F3N2/c20-19(21,22)16-7-5-13(6-8-16)11-24-12-23-17-9-14-3-1-2-4-15(14)10-18(17)24/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9884 kcal/mol

Physical Properties
Molecular Weight: 326.321 g/mol	logS: -6.40092	SlogP: 5.8345	Reactive groups: 0

Topological Properties
Globularity: 0.10009	Sterimol/B1: 3.16667	Sterimol/B2: 3.26122	Sterimol/B3: 4.41709
Sterimol/B4: 6.6877	Sterimol/L: 15.062

Surface and Volume Properties
Accessible surface: 535.561	Positive charged surface: 241.578	Negative charged surface: 282.912	Volume: 291
Hydrophobic surface: 391.278	Hydrophilic surface: 144.283

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.