MMsINC Database Search


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MMsINC code: MMs02190182

Type: Neutral
Formula: C₂₀H₁₃F₂N₃O

SMILES:

Fc1cc(ccc1F)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9047 kcal/mol

Physical Properties
Molecular Weight: 349.34 g/mol	logS: -7.05019	SlogP: 4.7604	Reactive groups: 0

Topological Properties
Globularity: 0.0218013	Sterimol/B1: 2.56644	Sterimol/B2: 2.64688	Sterimol/B3: 2.76141
Sterimol/B4: 10.6923	Sterimol/L: 14.4218

Surface and Volume Properties
Accessible surface: 558.101	Positive charged surface: 276.007	Negative charged surface: 282.095	Volume: 309.5
Hydrophobic surface: 499.748	Hydrophilic surface: 58.353

Pharmacophoric Properties
Hydrogen bond donors: 3	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.