MMsINC Database Search


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MMsINC code: MMs00759470

Type: Neutral
Formula: C₁₀H₆F₆N₂O₃

SMILES:

FC(F)(F)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F

InChI:

InChI=1/C10H6F6N2O3/c11-9(12,13)7(10(14,15)16)8(19)17-5-1-3-6(4-2-5)18(20)21/h1-4,7H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7893 kcal/mol

Physical Properties
Molecular Weight: 316.157 g/mol	logS: -4.29966	SlogP: 4.1139	Reactive groups: 1

Topological Properties
Globularity: 0.0656479	Sterimol/B1: 2.82292	Sterimol/B2: 3.10728	Sterimol/B3: 3.92672
Sterimol/B4: 4.70936	Sterimol/L: 14.1976

Surface and Volume Properties
Accessible surface: 436.613	Positive charged surface: 118.841	Negative charged surface: 317.772	Volume: 210.5
Hydrophobic surface: 156.266	Hydrophilic surface: 280.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.