MMsINC Database Search


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MMsINC code: MMs02242913

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O1c2cc(C(Nc3ncccn3)c3ccc(OC)cc3)c(O)cc2OC1

InChI:

InChI=1/C19H17N3O4/c1-24-13-5-3-12(4-6-13)18(22-19-20-7-2-8-21-19)14-9-16-17(10-15(14)23)26-11-25-16/h2-10,18,23H,11H2,1H3,(H,20,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9266 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.86527	SlogP: 3.2165	Reactive groups: 0

Topological Properties
Globularity: 0.220474	Sterimol/B1: 2.96044	Sterimol/B2: 4.99048	Sterimol/B3: 5.54806
Sterimol/B4: 7.31951	Sterimol/L: 15.4453

Surface and Volume Properties
Accessible surface: 594.471	Positive charged surface: 432.141	Negative charged surface: 162.33	Volume: 321.125
Hydrophobic surface: 461.22	Hydrophilic surface: 133.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.