MMsINC Database Search


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MMsINC code: MMs01190778

Type: Neutral
Formula: C₁₈H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)C2CC2)ccc1

InChI:

InChI=1/C18H14F3N3/c19-18(20,21)12-4-3-5-13(10-12)22-17-14-6-1-2-7-15(14)23-16(24-17)11-8-9-11/h1-7,10-11H,8-9H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6159 kcal/mol

Physical Properties
Molecular Weight: 329.325 g/mol	logS: -5.41634	SlogP: 5.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0500334	Sterimol/B1: 2.55483	Sterimol/B2: 2.90276	Sterimol/B3: 3.84309
Sterimol/B4: 9.53768	Sterimol/L: 14.546

Surface and Volume Properties
Accessible surface: 550.756	Positive charged surface: 264.213	Negative charged surface: 281.353	Volume: 291.375
Hydrophobic surface: 372.136	Hydrophilic surface: 178.62

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.