MMsINC Database Search


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MMsINC code: MMs02928803

Type: Neutral
Formula: C₁₃H₁₂F₂N₄O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1cn(nc1C(=O)N)CC

InChI:

InChI=1/C13H12F2N4O2/c1-2-19-6-9(11(18-19)12(16)20)17-13(21)10-7(14)4-3-5-8(10)15/h3-6H,2H2,1H3,(H2,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1281 kcal/mol

Physical Properties
Molecular Weight: 294.261 g/mol	logS: -3.00713	SlogP: 1.7988	Reactive groups: 0

Topological Properties
Globularity: 0.0747133	Sterimol/B1: 2.64939	Sterimol/B2: 3.21786	Sterimol/B3: 4.50732
Sterimol/B4: 7.2391	Sterimol/L: 15.344

Surface and Volume Properties
Accessible surface: 510.323	Positive charged surface: 291.348	Negative charged surface: 218.974	Volume: 250
Hydrophobic surface: 324.083	Hydrophilic surface: 186.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.