MMsINC Database Search


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MMsINC code: MMs00609101

Type: Neutral
Formula: C₁₅H₁₃F₃N₃+

SMILES:

FC(F)(F)c1cc(Nc2[nH+]c3c(n2C)cccc3)ccc1

InChI:

InChI=1/C15H12F3N3/c1-21-13-8-3-2-7-12(13)20-14(21)19-11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2454 kcal/mol

Physical Properties
Molecular Weight: 292.284 g/mol	logS: -4.95281	SlogP: 4.4255	Reactive groups: 0

Topological Properties
Globularity: 0.0619172	Sterimol/B1: 2.17623	Sterimol/B2: 2.95832	Sterimol/B3: 3.71802
Sterimol/B4: 7.12646	Sterimol/L: 14.2045

Surface and Volume Properties
Accessible surface: 497.334	Positive charged surface: 267.698	Negative charged surface: 229.636	Volume: 257.5
Hydrophobic surface: 326.076	Hydrophilic surface: 171.258

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:

Ions/Tautomers related molecules

MMs00609102
CHEMBRIDGE-ZINC00352068