MMsINC Database Search


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MMsINC code: MMs03496916

Type: Neutral
Formula: C₂₀H₁₆F₂N₄O

SMILES:

FC(F)Oc1c2c(ccc1/C(=N/Nc1[nH]c3c(n1)cccc3)/C)cccc2

InChI:

InChI=1/C20H16F2N4O/c1-12(25-26-20-23-16-8-4-5-9-17(16)24-20)14-11-10-13-6-2-3-7-15(13)18(14)27-19(21)22/h2-11,19H,1H3,(H2,23,24,26)/b25-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.455 kcal/mol

Physical Properties
Molecular Weight: 366.371 g/mol	logS: -6.34664	SlogP: 5.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0980848	Sterimol/B1: 2.07841	Sterimol/B2: 2.51855	Sterimol/B3: 5.83795
Sterimol/B4: 7.88158	Sterimol/L: 17.1797

Surface and Volume Properties
Accessible surface: 596.085	Positive charged surface: 330.624	Negative charged surface: 255.754	Volume: 331.875
Hydrophobic surface: 470.985	Hydrophilic surface: 125.1

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.