MMsINC Database Search


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

MMsINC code: MMs01767521

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O

SMILES:

FC(F)(F)c1cc(\N=C/2\c3c4N(CCCc4ccc3)C\2=O)ccc1

InChI:

InChI=1/C18H13F3N2O/c19-18(20,21)12-6-2-7-13(10-12)22-15-14-8-1-4-11-5-3-9-23(16(11)14)17(15)24/h1-2,4,6-8,10H,3,5,9H2/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.661 kcal/mol

Physical Properties
Molecular Weight: 330.309 g/mol	logS: -5.29555	SlogP: 4.43047	Reactive groups: 0

Topological Properties
Globularity: 0.0548473	Sterimol/B1: 2.09941	Sterimol/B2: 2.94965	Sterimol/B3: 5.0802
Sterimol/B4: 6.73687	Sterimol/L: 15.1466

Surface and Volume Properties
Accessible surface: 520.368	Positive charged surface: 272.103	Negative charged surface: 248.264	Volume: 282.25
Hydrophobic surface: 378.027	Hydrophilic surface: 142.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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.