MMsINC Database Search


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MMsINC code: MMs02112535

Type: Neutral
Formula: C₁₇H₁₂F₄N₄O

SMILES:

Fc1ccc(-n2nc(nc2C)C(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C17H12F4N4O/c1-10-22-15(24-25(10)14-7-5-12(18)6-8-14)16(26)23-13-4-2-3-11(9-13)17(19,20)21/h2-9H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.215 kcal/mol

Physical Properties
Molecular Weight: 364.302 g/mol	logS: -4.84688	SlogP: 4.29742	Reactive groups: 0

Topological Properties
Globularity: 0.0334512	Sterimol/B1: 2.346	Sterimol/B2: 2.92755	Sterimol/B3: 3.88676
Sterimol/B4: 6.79637	Sterimol/L: 18.8033

Surface and Volume Properties
Accessible surface: 582.523	Positive charged surface: 250.096	Negative charged surface: 332.428	Volume: 299.25
Hydrophobic surface: 394.285	Hydrophilic surface: 188.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.