MMsINC Database Search


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MMsINC code: MMs02820103

Type: Ionized
Formula: C₇H₉F₃N₃O+

SMILES:

FC(F)(F)C(=O)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C7H8F3N3O/c8-7(9,10)6(14)12-2-1-5-3-11-4-13-5/h3-4H,1-2H2,(H,11,13)(H,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1837 kcal/mol

Physical Properties
Molecular Weight: 208.163 g/mol	logS: -1.40822	SlogP: 0.46967	Reactive groups: 0

Topological Properties
Globularity: 0.0516776	Sterimol/B1: 2.32174	Sterimol/B2: 2.81452	Sterimol/B3: 2.87523
Sterimol/B4: 4.63771	Sterimol/L: 12.6421

Surface and Volume Properties
Accessible surface: 387.392	Positive charged surface: 252.65	Negative charged surface: 134.741	Volume: 165.5
Hydrophobic surface: 120.258	Hydrophilic surface: 267.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02820102
PUBCHEM-ZINC01757421