MMsINC Database Search


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MMsINC code: MMs00239707

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)NCc2ccccc2)ccc1

InChI:

InChI=1/C20H16F3N3O/c21-20(22,23)15-8-4-9-16(12-15)26-18-17(10-5-11-24-18)19(27)25-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2915 kcal/mol

Physical Properties
Molecular Weight: 371.362 g/mol	logS: -5.0289	SlogP: 5.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0448567	Sterimol/B1: 3.60014	Sterimol/B2: 3.65986	Sterimol/B3: 4.6038
Sterimol/B4: 6.30167	Sterimol/L: 18.8597

Surface and Volume Properties
Accessible surface: 622.509	Positive charged surface: 320.217	Negative charged surface: 302.292	Volume: 328.125
Hydrophobic surface: 463.469	Hydrophilic surface: 159.04

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.