MMsINC Database Search


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MMsINC code: MMs00803941

Type: Tautomer
Formula: C₁₁H₁₈F₃N₃+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)NCCC[NH+](C)C

InChI:

InChI=1/C11H16F3N3/c1-17(2)7-3-6-15-10-5-4-9(8-16-10)11(12,13)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1798 kcal/mol

Physical Properties
Molecular Weight: 249.28 g/mol	logS: -1.34189	SlogP: 0.7775	Reactive groups: 0

Topological Properties
Globularity: 0.028974	Sterimol/B1: 2.44559	Sterimol/B2: 2.5283	Sterimol/B3: 3.59957
Sterimol/B4: 4.71818	Sterimol/L: 16.1631

Surface and Volume Properties
Accessible surface: 484.051	Positive charged surface: 345.863	Negative charged surface: 138.188	Volume: 233.75
Hydrophobic surface: 254.06	Hydrophilic surface: 229.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00803940
CHEMBRIDGE-ZINC04857338