MMsINC Database Search


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MMsINC code: MMs00315742

Type: Ionized
Formula: C₁₃H₁₇F₃N₃O₃+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)CCO

InChI:

InChI=1/C13H16F3N3O3/c14-13(15,16)11-9-10(19(21)22)1-2-12(11)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.394 kcal/mol

Physical Properties
Molecular Weight: 320.291 g/mol	logS: -2.97887	SlogP: 0.6223	Reactive groups: 0

Topological Properties
Globularity: 0.0794164	Sterimol/B1: 2.43802	Sterimol/B2: 3.38382	Sterimol/B3: 3.44814
Sterimol/B4: 6.2396	Sterimol/L: 15.6968

Surface and Volume Properties
Accessible surface: 492.774	Positive charged surface: 291.24	Negative charged surface: 201.535	Volume: 269.125
Hydrophobic surface: 269.231	Hydrophilic surface: 223.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00315741
ASINEX-ZINC04182696