MMsINC Database Search


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

MMsINC code: MMs01750342

Type: Neutral
Formula: C₁₃H₁₃FN₂O

SMILES:

Fc1cc2cc(C(=O)NCC)c(nc2cc1)C

InChI:

InChI=1/C13H13FN2O/c1-3-15-13(17)11-7-9-6-10(14)4-5-12(9)16-8(11)2/h4-7H,3H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1885 kcal/mol

Physical Properties
Molecular Weight: 232.258 g/mol	logS: -3.05513	SlogP: 2.43202	Reactive groups: 0

Topological Properties
Globularity: 0.0159857	Sterimol/B1: 2.4233	Sterimol/B2: 2.55979	Sterimol/B3: 3.06611
Sterimol/B4: 6.92796	Sterimol/L: 14.2451

Surface and Volume Properties
Accessible surface: 443.768	Positive charged surface: 270.102	Negative charged surface: 169.093	Volume: 221.75
Hydrophobic surface: 372.046	Hydrophilic surface: 71.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.