MMsINC Database Search


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MMsINC code: MMs02242906

Type: Neutral
Formula: C₁₉H₁₅N₃O₅

SMILES:

O1c2cc(C(Nc3ncccn3)c3cc4OCOc4cc3)c(O)cc2OC1

InChI:

InChI=1/C19H15N3O5/c23-13-8-17-16(26-10-27-17)7-12(13)18(22-19-20-4-1-5-21-19)11-2-3-14-15(6-11)25-9-24-14/h1-8,18,23H,9-10H2,(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)=64.6118 kcal/mol

Physical Properties
Molecular Weight: 365.345 g/mol	logS: -3.76999	SlogP: 2.9366	Reactive groups: 0

Topological Properties
Globularity: 0.207653	Sterimol/B1: 2.13253	Sterimol/B2: 4.37017	Sterimol/B3: 4.39229
Sterimol/B4: 10.3592	Sterimol/L: 14.4902

Surface and Volume Properties
Accessible surface: 589.819	Positive charged surface: 418.973	Negative charged surface: 170.846	Volume: 320.875
Hydrophobic surface: 409.958	Hydrophilic surface: 179.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.