MMsINC Database Search


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MMsINC code: MMs00545681

Type: Ionized
Formula: C₁₃H₁₉F₃N₃O₂+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCCCCC[NH3+])cc1

InChI:

InChI=1/C13H18F3N3O2/c14-13(15,16)10-5-6-11(12(9-10)19(20)21)18-8-4-2-1-3-7-17/h5-6,9,18H,1-4,7-8,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2338 kcal/mol

Physical Properties
Molecular Weight: 306.308 g/mol	logS: -3.50217	SlogP: 3.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0148649	Sterimol/B1: 2.37222	Sterimol/B2: 2.54881	Sterimol/B3: 2.7873
Sterimol/B4: 6.73409	Sterimol/L: 18.6555

Surface and Volume Properties
Accessible surface: 555.304	Positive charged surface: 327.016	Negative charged surface: 228.288	Volume: 270.25
Hydrophobic surface: 289.476	Hydrophilic surface: 265.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00545680
CHEMBLOCK-ZINC04182974