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MMsINC code: MMs02115413

Type: Tautomer
Formula: C₁₃H₁₄F₃N₃+2

SMILES:

FC(F)(F)c1cc(ccc1)C1[NH2+]CCc2[nH+]c[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+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.323 kcal/mol

Physical Properties
Molecular Weight: 269.27 g/mol	logS: -2.99498	SlogP: 1.46347	Reactive groups: 0

Topological Properties
Globularity: 0.151503	Sterimol/B1: 2.45721	Sterimol/B2: 4.14745	Sterimol/B3: 5.31394
Sterimol/B4: 5.60971	Sterimol/L: 12.9583

Surface and Volume Properties
Accessible surface: 464.468	Positive charged surface: 309.233	Negative charged surface: 155.235	Volume: 235.25
Hydrophobic surface: 243.032	Hydrophilic surface: 221.436

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

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Parent related molecule:

MMs02115412
KEYORGANICS-ZINC04002727