MMsINC Database Search


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MMsINC code: MMs01212974

Type: Neutral
Formula: C₂₂H₁₆F₂N₄O₂

SMILES:

Fc1cc(ccc1)-c1nc(OC)nn1-c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.263 kcal/mol

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

Topological Properties
Globularity: 0.0475836	Sterimol/B1: 2.32043	Sterimol/B2: 3.28721	Sterimol/B3: 3.88761
Sterimol/B4: 8.86168	Sterimol/L: 19.8531

Surface and Volume Properties
Accessible surface: 656.696	Positive charged surface: 362.176	Negative charged surface: 294.52	Volume: 360.375
Hydrophobic surface: 569.258	Hydrophilic surface: 87.438

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.