MMsINC Database Search


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MMsINC code: MMs00189483

Type: Neutral
Formula: C₂₀H₁₄F₄N₄O₂

SMILES:

Fc1c(C(=O)Nc2nc(ccc2)C)c(F)c(F)c(C(=O)Nc2nc(ccc2)C)c1F

InChI:

InChI=1/C20H14F4N4O2/c1-9-5-3-7-11(25-9)27-19(29)13-15(21)17(23)14(18(24)16(13)22)20(30)28-12-8-4-6-10(2)26-12/h3-8H,1-2H3,(H,25,27,29)(H,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.375 kcal/mol

Physical Properties
Molecular Weight: 418.35 g/mol	logS: -5.2378	SlogP: 4.15444	Reactive groups: 0

Topological Properties
Globularity: 0.0234425	Sterimol/B1: 2.38306	Sterimol/B2: 3.67723	Sterimol/B3: 4.07717
Sterimol/B4: 6.34479	Sterimol/L: 20.5336

Surface and Volume Properties
Accessible surface: 664.256	Positive charged surface: 338.729	Negative charged surface: 325.527	Volume: 346.875
Hydrophobic surface: 562.329	Hydrophilic surface: 101.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.