MMsINC Database Search


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MMsINC code: MMs00137361

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1-c1ccc(OCC)cc1)-c1ccc(nc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6639 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -5.83205	SlogP: 3.51432	Reactive groups: 0

Topological Properties
Globularity: 0.00611118	Sterimol/B1: 2.37586	Sterimol/B2: 2.50708	Sterimol/B3: 3.89208
Sterimol/B4: 6.00416	Sterimol/L: 19.0284

Surface and Volume Properties
Accessible surface: 589.298	Positive charged surface: 397.361	Negative charged surface: 191.937	Volume: 298.75
Hydrophobic surface: 499.227	Hydrophilic surface: 90.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.