MMsINC Database Search


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

MMsINC code: MMs01931268

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O/c21-17(18-12-13-6-2-1-3-7-13)11-10-16-19-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1914 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.49382	SlogP: 3.07827	Reactive groups: 0

Topological Properties
Globularity: 0.0479375	Sterimol/B1: 2.79476	Sterimol/B2: 3.34449	Sterimol/B3: 4.19344
Sterimol/B4: 5.35636	Sterimol/L: 18.2659

Surface and Volume Properties
Accessible surface: 563.795	Positive charged surface: 350.577	Negative charged surface: 213.218	Volume: 279.375
Hydrophobic surface: 469.085	Hydrophilic surface: 94.71

Pharmacophoric Properties
Hydrogen bond donors: 3	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.