MMsINC Database Search


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MMsINC code: MMs02115411

Type: Ionized
Formula: C₁₃H₁₃F₃N₃+

SMILES:

FC(F)(F)c1cc(ccc1)C1[NH2+]CCc2nc[nH]c12

InChI:

InChI=1/C13H12F3N3/c14-13(15,16)9-3-1-2-8(6-9)11-12-10(4-5-17-11)18-7-19-12/h1-3,6-7,11,17H,4-5H2,(H,18,19)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0691 kcal/mol

Physical Properties
Molecular Weight: 268.262 g/mol	logS: -3.01937	SlogP: 2.04437	Reactive groups: 0

Topological Properties
Globularity: 0.156917	Sterimol/B1: 2.40949	Sterimol/B2: 4.04766	Sterimol/B3: 4.96446
Sterimol/B4: 5.24393	Sterimol/L: 13.0047

Surface and Volume Properties
Accessible surface: 454.403	Positive charged surface: 279.367	Negative charged surface: 175.036	Volume: 233.125
Hydrophobic surface: 272.505	Hydrophilic surface: 181.898

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

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:

MMs02115409
KEYORGANICS-ZINC04002726