MMsINC Database Search


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

MMsINC code: MMs00505660

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)CCc2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C17H14F3N3O/c18-17(19,20)11-4-3-5-12(10-11)21-16(24)9-8-15-22-13-6-1-2-7-14(13)23-15/h1-7,10H,8-9H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7524 kcal/mol

Physical Properties
Molecular Weight: 333.313 g/mol	logS: -4.60633	SlogP: 4.46447	Reactive groups: 0

Topological Properties
Globularity: 0.0149214	Sterimol/B1: 2.37061	Sterimol/B2: 3.49826	Sterimol/B3: 4.0014
Sterimol/B4: 4.45478	Sterimol/L: 19.1147

Surface and Volume Properties
Accessible surface: 572.36	Positive charged surface: 292.65	Negative charged surface: 279.71	Volume: 287.125
Hydrophobic surface: 383.54	Hydrophilic surface: 188.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.