MMsINC Database Search


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MMsINC code: MMs00674986

Type: Neutral
Formula: C₁₇H₉F₃N₂O₅

SMILES:

FC(F)(F)c1cc(NC(=O)C2=Cc3cc([N+](=O)[O-])ccc3OC2=O)ccc1

InChI:

InChI=1/C17H9F3N2O5/c18-17(19,20)10-2-1-3-11(8-10)21-15(23)13-7-9-6-12(22(25)26)4-5-14(9)27-16(13)24/h1-8H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.35 kcal/mol

Physical Properties
Molecular Weight: 378.262 g/mol	logS: -6.6238	SlogP: 3.8662	Reactive groups: 0

Topological Properties
Globularity: 0.0221328	Sterimol/B1: 2.12707	Sterimol/B2: 3.10234	Sterimol/B3: 4.24578
Sterimol/B4: 6.01454	Sterimol/L: 17.6733

Surface and Volume Properties
Accessible surface: 554.738	Positive charged surface: 197.459	Negative charged surface: 357.279	Volume: 289.375
Hydrophobic surface: 284.004	Hydrophilic surface: 270.734

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