MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02696861

Type: Neutral
Formula: C₁₄H₁₀F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C14H10F3N3/c15-14(16,17)9-4-3-5-10(8-9)18-13-19-11-6-1-2-7-12(11)20-13/h1-8H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1038 kcal/mol

Physical Properties
Molecular Weight: 277.249 g/mol	logS: -5.08319	SlogP: 4.6368	Reactive groups: 0

Topological Properties
Globularity: 0.0259564	Sterimol/B1: 3.1334	Sterimol/B2: 3.15485	Sterimol/B3: 3.91318
Sterimol/B4: 4.33612	Sterimol/L: 15.3478

Surface and Volume Properties
Accessible surface: 470.502	Positive charged surface: 223.403	Negative charged surface: 247.099	Volume: 235.125
Hydrophobic surface: 299.929	Hydrophilic surface: 170.573

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.