MMsINC Database Search


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MMsINC code: MMs03153981

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C19H18F3N3O/c1-25-17(14-4-3-5-16(10-14)26-2)12-24-18(25)23-11-13-6-8-15(9-7-13)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.255 kcal/mol

Physical Properties
Molecular Weight: 361.367 g/mol	logS: -5.55132	SlogP: 5.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0308947	Sterimol/B1: 3.3454	Sterimol/B2: 3.79606	Sterimol/B3: 4.0144
Sterimol/B4: 5.91904	Sterimol/L: 19.1666

Surface and Volume Properties
Accessible surface: 612.354	Positive charged surface: 367.023	Negative charged surface: 245.331	Volume: 325.5
Hydrophobic surface: 458.084	Hydrophilic surface: 154.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.