MMsINC Database Search


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MMsINC code: MMs02098969

Type: Neutral
Formula: C₁₇H₁₁F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1nc(ncc1)-c1cccnc1

InChI:

InChI=1/C17H11F3N4O/c18-17(19,20)13-5-1-3-11(9-13)16(25)24-14-6-8-22-15(23-14)12-4-2-7-21-10-12/h1-10H,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4628 kcal/mol

Physical Properties
Molecular Weight: 344.296 g/mol	logS: -5.05306	SlogP: 4.1212	Reactive groups: 0

Topological Properties
Globularity: 0.00470068	Sterimol/B1: 2.17515	Sterimol/B2: 2.88755	Sterimol/B3: 4.17033
Sterimol/B4: 6.52203	Sterimol/L: 16.4043

Surface and Volume Properties
Accessible surface: 549.454	Positive charged surface: 287.138	Negative charged surface: 256.477	Volume: 290.125
Hydrophobic surface: 372.163	Hydrophilic surface: 177.291

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.