MMsINC Database Search


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MMsINC code: MMs00430425

Type: Ionized
Formula: C₁₂H₁₄F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI:

InChI=1/C12H13F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11(18)17-7-5-16-6-8-17/h1-4,16H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3011 kcal/mol

Physical Properties
Molecular Weight: 259.251 g/mol	logS: -2.37296	SlogP: 1.0361	Reactive groups: 0

Topological Properties
Globularity: 0.105822	Sterimol/B1: 2.34745	Sterimol/B2: 3.89776	Sterimol/B3: 4.3523
Sterimol/B4: 4.5493	Sterimol/L: 13.6854

Surface and Volume Properties
Accessible surface: 449.834	Positive charged surface: 271.056	Negative charged surface: 178.778	Volume: 225.25
Hydrophobic surface: 260.872	Hydrophilic surface: 188.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00430424
ASINEX-ZINC05001287