MMsINC Database Search


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MMsINC code: MMs02852169

Type: Neutral
Formula: C₂₀H₂₀F₂N₄

SMILES:

Fc1cc(ccc1NC1=NCCC1)-c1cc(F)c(NC2=NCCC2)cc1

InChI:

InChI=1/C20H20F2N4/c21-15-11-13(5-7-17(15)25-19-3-1-9-23-19)14-6-8-18(16(22)12-14)26-20-4-2-10-24-20/h5-8,11-12H,1-4,9-10H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.988 kcal/mol

Physical Properties
Molecular Weight: 354.404 g/mol	logS: -5.46	SlogP: 4.8402	Reactive groups: 0

Topological Properties
Globularity: 0.0107234	Sterimol/B1: 2.52145	Sterimol/B2: 3.29106	Sterimol/B3: 4.03056
Sterimol/B4: 5.51584	Sterimol/L: 20.4851

Surface and Volume Properties
Accessible surface: 615.077	Positive charged surface: 404.457	Negative charged surface: 200.263	Volume: 328.875
Hydrophobic surface: 556.048	Hydrophilic surface: 59.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.