MMsINC Database Search


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

MMsINC code: MMs00503533

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2n[nH]c(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C17H12F3N3O/c18-17(19,20)12-7-4-8-13(9-12)21-16(24)15-10-14(22-23-15)11-5-2-1-3-6-11/h1-10H,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0061 kcal/mol

Physical Properties
Molecular Weight: 331.297 g/mol	logS: -5.39556	SlogP: 4.6593	Reactive groups: 0

Topological Properties
Globularity: 0.0138414	Sterimol/B1: 3.06706	Sterimol/B2: 3.14956	Sterimol/B3: 4.06195
Sterimol/B4: 4.08827	Sterimol/L: 18.735

Surface and Volume Properties
Accessible surface: 557.66	Positive charged surface: 237.072	Negative charged surface: 320.588	Volume: 280.875
Hydrophobic surface: 346.852	Hydrophilic surface: 210.808

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.