MMsINC Database Search


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MMsINC code: MMs02123603

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O(c1cc(ccc1OC)\C=N\OCC)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C16H19N3O5/c1-5-23-17-10-11-6-7-12(20-2)13(8-11)24-16-18-14(21-3)9-15(19-16)22-4/h6-10H,5H2,1-4H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6798 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -4.00672	SlogP: 2.6651	Reactive groups: 0

Topological Properties
Globularity: 0.12244	Sterimol/B1: 2.35774	Sterimol/B2: 3.64098	Sterimol/B3: 5.92692
Sterimol/B4: 7.34441	Sterimol/L: 18.8597

Surface and Volume Properties
Accessible surface: 626.733	Positive charged surface: 495.082	Negative charged surface: 131.651	Volume: 314.25
Hydrophobic surface: 506.572	Hydrophilic surface: 120.161

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.