MMsINC Database Search


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

MMsINC code: MMs01551372

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(OC)ccc1/C(=N\NC(=O)c1cccnc1)/C

InChI:

InChI=1/C16H17N3O3/c1-11(14-7-6-13(21-2)9-15(14)22-3)18-19-16(20)12-5-4-8-17-10-12/h4-10H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.957 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.68693	SlogP: 2.2528	Reactive groups: 0

Topological Properties
Globularity: 0.00654246	Sterimol/B1: 2.05875	Sterimol/B2: 2.37948	Sterimol/B3: 2.5128
Sterimol/B4: 7.67271	Sterimol/L: 18.6298

Surface and Volume Properties
Accessible surface: 552.087	Positive charged surface: 406.554	Negative charged surface: 145.533	Volume: 287.625
Hydrophobic surface: 474.148	Hydrophilic surface: 77.939

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.