MMsINC Database Search


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MMsINC code: MMs02319032

Type: Neutral
Formula: C₁₃H₇F₃N₂O₅

SMILES:

FC(F)(F)c1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C13H7F3N2O5/c14-13(15,16)11-7-10(5-6-12(11)18(21)22)23-9-3-1-8(2-4-9)17(19)20/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.945 kcal/mol

Physical Properties
Molecular Weight: 328.202 g/mol	logS: -5.8046	SlogP: 4.6256	Reactive groups: 0

Topological Properties
Globularity: 0.126027	Sterimol/B1: 3.00855	Sterimol/B2: 3.58476	Sterimol/B3: 4.7102
Sterimol/B4: 4.93909	Sterimol/L: 14.9021

Surface and Volume Properties
Accessible surface: 478.107	Positive charged surface: 144.744	Negative charged surface: 333.363	Volume: 242.625
Hydrophobic surface: 241.772	Hydrophilic surface: 236.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.