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MMsINC code: MMs03014441

Type: Neutral
Formula: C₁₆H₁₃F₃N₄O₄

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC(=O)N)=O)ccc1

InChI:

InChI=1/C16H13F3N4O4/c17-16(18,19)9-3-1-4-10(7-9)22-13-11(5-2-6-21-13)14(25)27-8-12(24)23-15(20)26/h1-7H,8H2,(H,21,22)(H3,20,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8973 kcal/mol

Physical Properties
Molecular Weight: 382.298 g/mol	logS: -4.00369	SlogP: 2.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0120896	Sterimol/B1: 2.097	Sterimol/B2: 3.85041	Sterimol/B3: 5.7552
Sterimol/B4: 6.08084	Sterimol/L: 18.5883

Surface and Volume Properties
Accessible surface: 601.952	Positive charged surface: 325.969	Negative charged surface: 275.983	Volume: 306
Hydrophobic surface: 282.94	Hydrophilic surface: 319.012

Pharmacophoric Properties
Hydrogen bond donors: 3	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.