MMsINC Database Search


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MMsINC code: MMs00137414

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1-c1cc(OC)ccc1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C17H17N3O3/c1-4-22-17-14(9-8-11(2)18-17)15-19-16(23-20-15)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)=85.0653 kcal/mol

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

Topological Properties
Globularity: 0.00740178	Sterimol/B1: 2.12742	Sterimol/B2: 2.37659	Sterimol/B3: 2.50932
Sterimol/B4: 8.87761	Sterimol/L: 17.7678

Surface and Volume Properties
Accessible surface: 586.655	Positive charged surface: 398.101	Negative charged surface: 188.554	Volume: 297
Hydrophobic surface: 496.832	Hydrophilic surface: 89.823

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.