MMsINC Database Search


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MMsINC code: MMs02097019

Type: Neutral
Formula: C₁₈H₁₃F₃N₄O

SMILES:

FC(F)(F)c1nc(ncc1C(=O)NCc1ccccc1)-c1ncccc1

InChI:

InChI=1/C18H13F3N4O/c19-18(20,21)15-13(17(26)24-10-12-6-2-1-3-7-12)11-23-16(25-15)14-8-4-5-9-22-14/h1-9,11H,10H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5804 kcal/mol

Physical Properties
Molecular Weight: 358.323 g/mol	logS: -4.80756	SlogP: 4.0653	Reactive groups: 0

Topological Properties
Globularity: 0.0370578	Sterimol/B1: 3.0045	Sterimol/B2: 3.6067	Sterimol/B3: 3.72883
Sterimol/B4: 7.4206	Sterimol/L: 17.7157

Surface and Volume Properties
Accessible surface: 587.326	Positive charged surface: 327.261	Negative charged surface: 260.065	Volume: 304.875
Hydrophobic surface: 421.708	Hydrophilic surface: 165.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.