MMsINC Database Search


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MMsINC code: MMs00137396

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1C)-c1ccc(nc1OCC)-c1cc(OC)ccc1

InChI:

InChI=1/C17H17N3O3/c1-4-22-17-14(16-18-11(2)23-20-16)8-9-15(19-17)12-6-5-7-13(10-12)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)=90.3081 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -5.22047	SlogP: 3.51432	Reactive groups: 0

Topological Properties
Globularity: 0.00931815	Sterimol/B1: 2.31219	Sterimol/B2: 2.3714	Sterimol/B3: 2.64928
Sterimol/B4: 9.0222	Sterimol/L: 17.6975

Surface and Volume Properties
Accessible surface: 579.486	Positive charged surface: 376.007	Negative charged surface: 198.076	Volume: 298.25
Hydrophobic surface: 478.606	Hydrophilic surface: 100.88

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.