MMsINC Database Search


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

MMsINC code: MMs00499545

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(CC)c1cc(C#N)c(NC(=O)c2ncccc2)cc1OCC

InChI:

InChI=1/C17H17N3O3/c1-3-22-15-9-12(11-18)14(10-16(15)23-4-2)20-17(21)13-7-5-6-8-19-13/h5-10H,3-4H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2221 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.35576	SlogP: 3.00298	Reactive groups: 0

Topological Properties
Globularity: 0.0184265	Sterimol/B1: 2.53433	Sterimol/B2: 2.80163	Sterimol/B3: 5.18283
Sterimol/B4: 7.67385	Sterimol/L: 17.4056

Surface and Volume Properties
Accessible surface: 590.423	Positive charged surface: 389.051	Negative charged surface: 201.371	Volume: 300
Hydrophobic surface: 413.31	Hydrophilic surface: 177.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.