MMsINC Database Search


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MMsINC code: MMs01208485

Type: Neutral
Formula: C₂₂H₁₆F₂N₄O₂

SMILES:

Fc1ccccc1-c1nc(OC)nn1-c1cc(NC(=O)c2ccccc2F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.392 kcal/mol

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

Topological Properties
Globularity: 0.0407828	Sterimol/B1: 2.57309	Sterimol/B2: 3.38047	Sterimol/B3: 3.90003
Sterimol/B4: 9.97125	Sterimol/L: 18.1609

Surface and Volume Properties
Accessible surface: 651.732	Positive charged surface: 369.642	Negative charged surface: 282.09	Volume: 361.375
Hydrophobic surface: 569.645	Hydrophilic surface: 82.087

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.