MMsINC Database Search


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MMsINC code: MMs03106761

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccccc1-c1ncnc(NCc2ccccc2OC)c1

InChI:

InChI=1/C19H16F3N3O/c1-26-17-9-5-2-6-13(17)11-23-18-10-16(24-12-25-18)14-7-3-4-8-15(14)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0028 kcal/mol

Physical Properties
Molecular Weight: 359.351 g/mol	logS: -5.66547	SlogP: 5.361	Reactive groups: 0

Topological Properties
Globularity: 0.0994394	Sterimol/B1: 2.33548	Sterimol/B2: 4.50827	Sterimol/B3: 5.90443
Sterimol/B4: 6.88139	Sterimol/L: 16.7653

Surface and Volume Properties
Accessible surface: 591.435	Positive charged surface: 339.015	Negative charged surface: 247.577	Volume: 318.625
Hydrophobic surface: 431.059	Hydrophilic surface: 160.376

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.