MMsINC Database Search


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

MMsINC code: MMs02049762

Type: Neutral
Formula: C₁₇H₁₉FN₆

SMILES:

Fc1ccc(Nc2nc(N3CCCCC3)c3c(n2)n(nc3)C)cc1

InChI:

InChI=1/C17H19FN6/c1-23-15-14(11-19-23)16(24-9-3-2-4-10-24)22-17(21-15)20-13-7-5-12(18)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8512 kcal/mol

Physical Properties
Molecular Weight: 326.379 g/mol	logS: -4.73883	SlogP: 3.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0417197	Sterimol/B1: 2.40946	Sterimol/B2: 2.6232	Sterimol/B3: 3.49853
Sterimol/B4: 8.363	Sterimol/L: 16.4106

Surface and Volume Properties
Accessible surface: 565.015	Positive charged surface: 410.059	Negative charged surface: 150.209	Volume: 305.5
Hydrophobic surface: 488.056	Hydrophilic surface: 76.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.