MMsINC Database Search


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MMsINC code: MMs02116880

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O₃

SMILES:

FC(F)(F)c1cc(OCCO\N=C\Nc2nccc(OC)c2C#N)ccc1

InChI:

InChI=1/C17H15F3N4O3/c1-25-15-5-6-22-16(14(15)10-21)23-11-24-27-8-7-26-13-4-2-3-12(9-13)17(18,19)20/h2-6,9,11H,7-8H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.391 kcal/mol

Physical Properties
Molecular Weight: 380.326 g/mol	logS: -4.0665	SlogP: 3.74298	Reactive groups: 0

Topological Properties
Globularity: 0.0403024	Sterimol/B1: 3.05261	Sterimol/B2: 3.33124	Sterimol/B3: 4.25903
Sterimol/B4: 5.99884	Sterimol/L: 20.6219

Surface and Volume Properties
Accessible surface: 645.867	Positive charged surface: 397.168	Negative charged surface: 248.699	Volume: 324.875
Hydrophobic surface: 396.084	Hydrophilic surface: 249.783

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.