MMsINC Database Search


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MMsINC code: MMs03084079

Type: Neutral
Formula: C₂₀H₁₃F₂N₃O

SMILES:

Fc1ccccc1C(=O)Nc1n2c(nc1-c1ccc(F)cc1)C=CC=C2

InChI:

InChI=1/C20H13F2N3O/c21-14-10-8-13(9-11-14)18-19(25-12-4-3-7-17(25)23-18)24-20(26)15-5-1-2-6-16(15)22/h1-12H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.941 kcal/mol

Physical Properties
Molecular Weight: 349.34 g/mol	logS: -5.88211	SlogP: 4.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0398721	Sterimol/B1: 2.097	Sterimol/B2: 3.75486	Sterimol/B3: 5.20007
Sterimol/B4: 8.82034	Sterimol/L: 13.8461

Surface and Volume Properties
Accessible surface: 561.391	Positive charged surface: 270.465	Negative charged surface: 290.926	Volume: 310.875
Hydrophobic surface: 529.085	Hydrophilic surface: 32.306

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.