MMsINC Database Search


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MMsINC code: MMs01977395

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₃

SMILES:

Fc1cc(NC(=O)CCCN2C(=O)c3c(nccc3)C2=O)ccc1F

InChI:

InChI=1/C17H13F2N3O3/c18-12-6-5-10(9-13(12)19)21-14(23)4-2-8-22-16(24)11-3-1-7-20-15(11)17(22)25/h1,3,5-7,9H,2,4,8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.069 kcal/mol

Physical Properties
Molecular Weight: 345.305 g/mol	logS: -3.49959	SlogP: 2.3747	Reactive groups: 0

Topological Properties
Globularity: 0.0454878	Sterimol/B1: 3.16378	Sterimol/B2: 3.90603	Sterimol/B3: 3.99404
Sterimol/B4: 5.40036	Sterimol/L: 18.3935

Surface and Volume Properties
Accessible surface: 575.291	Positive charged surface: 324.314	Negative charged surface: 250.978	Volume: 291.25
Hydrophobic surface: 430.691	Hydrophilic surface: 144.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.