MMsINC Database Search


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MMsINC code: MMs00790524

Type: Neutral
Formula: C₁₅H₁₂F₂N₂O₅

SMILES:

Fc1cc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(F)c1

InChI:

InChI=1/C15H12F2N2O5/c1-23-13-6-11(12(19(21)22)7-14(13)24-2)15(20)18-10-4-8(16)3-9(17)5-10/h3-7H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.397 kcal/mol

Physical Properties
Molecular Weight: 338.266 g/mol	logS: -4.83582	SlogP: 3.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0345386	Sterimol/B1: 2.43976	Sterimol/B2: 2.68912	Sterimol/B3: 3.48804
Sterimol/B4: 8.97793	Sterimol/L: 16.4195

Surface and Volume Properties
Accessible surface: 537.263	Positive charged surface: 300.271	Negative charged surface: 236.992	Volume: 273.125
Hydrophobic surface: 421.646	Hydrophilic surface: 115.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.