MMsINC Database Search


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MMsINC code: MMs03428792

Type: Neutral
Formula: C₁₇H₁₃F₄N₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C(/C)\c1ccc(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C17H13F4N3O2/c1-10(23-24-15(25)12-2-6-13(18)7-3-12)11-4-8-14(9-5-11)22-16(26)17(19,20)21/h2-9H,1H3,(H,22,26)(H,24,25)/b23-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.385 kcal/mol

Physical Properties
Molecular Weight: 367.302 g/mol	logS: -5.42437	SlogP: 3.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0275952	Sterimol/B1: 2.14766	Sterimol/B2: 2.81567	Sterimol/B3: 2.83439
Sterimol/B4: 9.80737	Sterimol/L: 16.6878

Surface and Volume Properties
Accessible surface: 580.091	Positive charged surface: 243.685	Negative charged surface: 336.406	Volume: 301.25
Hydrophobic surface: 360.715	Hydrophilic surface: 219.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.