MMsINC Database Search


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MMsINC code: MMs01748831

Type: Neutral
Formula: C₁₈H₁₃F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H13F3N4/c19-18(20,21)12-5-3-4-11(8-12)9-22-17-16-15(23-10-24-17)13-6-1-2-7-14(13)25-16/h1-8,10,25H,9H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1262 kcal/mol

Physical Properties
Molecular Weight: 342.324 g/mol	logS: -5.32529	SlogP: 5.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0701708	Sterimol/B1: 3.64925	Sterimol/B2: 3.88658	Sterimol/B3: 4.48829
Sterimol/B4: 6.74759	Sterimol/L: 16.8004

Surface and Volume Properties
Accessible surface: 569.094	Positive charged surface: 287.286	Negative charged surface: 275.964	Volume: 296.25
Hydrophobic surface: 363.376	Hydrophilic surface: 205.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.