MMsINC Database Search


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

MMsINC code: MMs00410561

Type: Neutral
Formula: C₁₀H₁₃FN₂

SMILES:

Fc1cc(N)ccc1N1CCCC1

InChI:

InChI=1/C10H13FN2/c11-9-7-8(12)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.718 kcal/mol

Physical Properties
Molecular Weight: 180.226 g/mol	logS: -1.88053	SlogP: 2.0081	Reactive groups: 0

Topological Properties
Globularity: 0.111492	Sterimol/B1: 2.51773	Sterimol/B2: 3.2374	Sterimol/B3: 3.50732
Sterimol/B4: 5.44698	Sterimol/L: 11.6171

Surface and Volume Properties
Accessible surface: 378.051	Positive charged surface: 268.266	Negative charged surface: 109.786	Volume: 177.375
Hydrophobic surface: 297.666	Hydrophilic surface: 80.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.