MMsINC Database Search


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

MMsINC code: MMs00277517

Type: Neutral
Formula: C₂₀H₁₃FN₂

SMILES:

Fc1ccc(cc1)-c1nc2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C20H13FN2/c21-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-17-8-4-5-9-18(17)23-20/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.757 kcal/mol

Physical Properties
Molecular Weight: 300.336 g/mol	logS: -5.76942	SlogP: 5.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0599515	Sterimol/B1: 2.78455	Sterimol/B2: 2.91615	Sterimol/B3: 3.60132
Sterimol/B4: 8.51512	Sterimol/L: 13.5069

Surface and Volume Properties
Accessible surface: 522.089	Positive charged surface: 276.269	Negative charged surface: 241.072	Volume: 289.25
Hydrophobic surface: 483.049	Hydrophilic surface: 39.04

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.