MMsINC Database Search


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MMsINC code: MMs01741535

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

o1c(nc(\C=N\c2ccccc2OC)c1OC(=O)C)-c1ccccc1

InChI:

InChI=1/C19H16N2O4/c1-13(22)24-19-16(12-20-15-10-6-7-11-17(15)23-2)21-18(25-19)14-8-4-3-5-9-14/h3-12H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3812 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.67789	SlogP: 4.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0566174	Sterimol/B1: 2.00274	Sterimol/B2: 3.07189	Sterimol/B3: 4.48793
Sterimol/B4: 11.2669	Sterimol/L: 16.7764

Surface and Volume Properties
Accessible surface: 627.252	Positive charged surface: 403.094	Negative charged surface: 224.158	Volume: 317.125
Hydrophobic surface: 526.561	Hydrophilic surface: 100.691

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.