MMsINC Database Search


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MMsINC code: MMs00545901

Type: Neutral
Formula: C₁₃H₁₃F₆N₃O₅

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCCCC)c([N+](=O)[O
-])c1

InChI:

InChI=1/C13H13F6N3O5/c1-2-3-4-20-10-8(21(24)25)5-7(6-9(10)22(26)27)11(23,12(14,15)16)13(17,18)19/h5-6,20,23H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.757 kcal/mol

Physical Properties
Molecular Weight: 405.251 g/mol	logS: -5.743	SlogP: 5.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0765065	Sterimol/B1: 3.70219	Sterimol/B2: 3.93544	Sterimol/B3: 5.01265
Sterimol/B4: 5.63833	Sterimol/L: 15.9862

Surface and Volume Properties
Accessible surface: 541.247	Positive charged surface: 201.072	Negative charged surface: 340.176	Volume: 286.875
Hydrophobic surface: 177.55	Hydrophilic surface: 363.697

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.