MMsINC Database Search


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MMsINC code: MMs00804485

Type: Neutral
Formula: C₁₂H₁₁F₃N₃+

SMILES:

FC(F)(F)c1ccc([nH+]c1)NCc1cccnc1

InChI:

InChI=1/C12H10F3N3/c13-12(14,15)10-3-4-11(18-8-10)17-7-9-2-1-5-16-6-9/h1-6,8H,7H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9973 kcal/mol

Physical Properties
Molecular Weight: 254.235 g/mol	logS: -1.77638	SlogP: 3.1045	Reactive groups: 0

Topological Properties
Globularity: 0.056274	Sterimol/B1: 2.49928	Sterimol/B2: 2.93537	Sterimol/B3: 4.19984
Sterimol/B4: 4.35948	Sterimol/L: 15.1419

Surface and Volume Properties
Accessible surface: 453.729	Positive charged surface: 268.046	Negative charged surface: 185.683	Volume: 220.875
Hydrophobic surface: 264.348	Hydrophilic surface: 189.381

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00804486
CHEMBRIDGE-ZINC04858657