MMsINC Database Search


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MMsINC code: MMs01639175

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₃

SMILES:

Fc1ccc(F)cc1C1(NC(=O)N(CC(=O)c2[nH]ccc2)C1=O)C

InChI:

InChI=1/C16H13F2N3O3/c1-16(10-7-9(17)4-5-11(10)18)14(23)21(15(24)20-16)8-13(22)12-3-2-6-19-12/h2-7,19H,8H2,1H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9424 kcal/mol

Physical Properties
Molecular Weight: 333.294 g/mol	logS: -3.41495	SlogP: 2.2543	Reactive groups: 0

Topological Properties
Globularity: 0.114096	Sterimol/B1: 2.41199	Sterimol/B2: 3.30654	Sterimol/B3: 4.78508
Sterimol/B4: 7.20086	Sterimol/L: 14.5008

Surface and Volume Properties
Accessible surface: 529.951	Positive charged surface: 263.32	Negative charged surface: 266.631	Volume: 280.25
Hydrophobic surface: 349.537	Hydrophilic surface: 180.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.