MMsINC Database Search


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

MMsINC code: MMs02985832

Type: Neutral
Formula: C₁₆H₈F₃N₃O

SMILES:

FC(F)(F)c1cc(Oc2c3ncccc3ccc2)c(nc1)C#N

InChI:

InChI=1/C16H8F3N3O/c17-16(18,19)11-7-14(12(8-20)22-9-11)23-13-5-1-3-10-4-2-6-21-15(10)13/h1-7,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9065 kcal/mol

Physical Properties
Molecular Weight: 315.254 g/mol	logS: -4.05839	SlogP: 4.62408	Reactive groups: 0

Topological Properties
Globularity: 0.329425	Sterimol/B1: 2.4367	Sterimol/B2: 3.79747	Sterimol/B3: 6.03079
Sterimol/B4: 6.62032	Sterimol/L: 12.1064

Surface and Volume Properties
Accessible surface: 505.715	Positive charged surface: 243.037	Negative charged surface: 259.096	Volume: 261.375
Hydrophobic surface: 294.614	Hydrophilic surface: 211.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.