MMsINC Database Search


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MMsINC code: MMs02153581

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2n(nc(c2)C2CC2)-c2ccccc2)ccc1

InChI:

InChI=1/C20H17F3N4O/c21-20(22,23)14-5-4-6-15(11-14)24-19(28)25-18-12-17(13-9-10-13)26-27(18)16-7-2-1-3-8-16/h1-8,11-13H,9-10H2,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.53 kcal/mol

Physical Properties
Molecular Weight: 386.377 g/mol	logS: -5.38866	SlogP: 5.724	Reactive groups: 0

Topological Properties
Globularity: 0.0467498	Sterimol/B1: 2.38596	Sterimol/B2: 3.34309	Sterimol/B3: 3.44257
Sterimol/B4: 10.3455	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 646.727	Positive charged surface: 305.227	Negative charged surface: 341.5	Volume: 340.125
Hydrophobic surface: 438.692	Hydrophilic surface: 208.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.