MMsINC Database Search


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MMsINC code: MMs01208404

Type: Neutral
Formula: C₂₂H₁₆F₂N₄O₂

SMILES:

Fc1ccccc1-c1nc(OC)nn1-c1cc(NC(=O)c2cc(F)ccc2)ccc1

InChI:

InChI=1/C22H16F2N4O2/c1-30-22-26-20(18-10-2-3-11-19(18)24)28(27-22)17-9-5-8-16(13-17)25-21(29)14-6-4-7-15(23)12-14/h2-13H,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.048 kcal/mol

Physical Properties
Molecular Weight: 406.392 g/mol	logS: -7.59898	SlogP: 4.4734	Reactive groups: 0

Topological Properties
Globularity: 0.0407281	Sterimol/B1: 2.57348	Sterimol/B2: 3.37576	Sterimol/B3: 3.90811
Sterimol/B4: 9.97743	Sterimol/L: 18.1503

Surface and Volume Properties
Accessible surface: 652.493	Positive charged surface: 363.208	Negative charged surface: 289.286	Volume: 361.875
Hydrophobic surface: 566.315	Hydrophilic surface: 86.178

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.