MMsINC Database Search


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MMsINC code: MMs00841128

Type: Neutral
Formula: C₁₉H₁₆F₃N₃

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)N(Cc1ccccc1)C

InChI:

InChI=1/C19H16F3N3/c1-25(13-14-8-4-2-5-9-14)18-23-16(15-10-6-3-7-11-15)12-17(24-18)19(20,21)22/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1163 kcal/mol

Physical Properties
Molecular Weight: 343.352 g/mol	logS: -6.18944	SlogP: 5.3767	Reactive groups: 0

Topological Properties
Globularity: 0.103888	Sterimol/B1: 2.24534	Sterimol/B2: 2.59457	Sterimol/B3: 5.44629
Sterimol/B4: 8.16402	Sterimol/L: 15.3103

Surface and Volume Properties
Accessible surface: 566.629	Positive charged surface: 285.921	Negative charged surface: 275.116	Volume: 313.25
Hydrophobic surface: 441.203	Hydrophilic surface: 125.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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.