MMsINC Database Search


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MMsINC code: MMs00354398

Type: Neutral
Formula: C₁₅H₁₁F₃N₄O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Nc2ccc(NC(=O)C)cc2)c([N+](=O)[O-
])c1

InChI:

InChI=1/C15H11F3N4O5/c1-8(23)19-10-2-4-11(5-3-10)20-14-12(21(24)25)6-9(15(16,17)18)7-13(14)22(26)27/h2-7,20H,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.028 kcal/mol

Physical Properties
Molecular Weight: 384.27 g/mol	logS: -5.85166	SlogP: 4.5353	Reactive groups: 0

Topological Properties
Globularity: 0.113323	Sterimol/B1: 2.96625	Sterimol/B2: 4.90916	Sterimol/B3: 5.36503
Sterimol/B4: 5.57173	Sterimol/L: 16.8928

Surface and Volume Properties
Accessible surface: 558.401	Positive charged surface: 205.23	Negative charged surface: 353.172	Volume: 294
Hydrophobic surface: 253.782	Hydrophilic surface: 304.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.