MMsINC Database Search


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MMsINC code: MMs01744771

Type: Neutral
Formula: C₂₀H₁₃F₂N₃

SMILES:

Fc1ccccc1-c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H13F2N3/c21-13-9-11-14(12-10-13)23-20-16-6-2-4-8-18(16)24-19(25-20)15-5-1-3-7-17(15)22/h1-12H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2645 kcal/mol

Physical Properties
Molecular Weight: 333.341 g/mol	logS: -7.34162	SlogP: 5.3186	Reactive groups: 0

Topological Properties
Globularity: 0.0583527	Sterimol/B1: 2.95388	Sterimol/B2: 3.20735	Sterimol/B3: 5.50484
Sterimol/B4: 7.69661	Sterimol/L: 13.6253

Surface and Volume Properties
Accessible surface: 556.793	Positive charged surface: 282.92	Negative charged surface: 265.081	Volume: 305
Hydrophobic surface: 516.936	Hydrophilic surface: 39.857

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

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Ions/Tautomers related molecules: no related molecules available.