MMsINC Database Search


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MMsINC code: MMs03760245

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

O1C(C2OC2C1N1C=CC(OC)=NC1=O)CO

InChI:

InChI=1/C10H12N2O5/c1-15-6-2-3-12(10(14)11-6)9-8-7(17-8)5(4-13)16-9/h2-3,5,7-9,13H,4H2,1H3/t5-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0776 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -0.89858	SlogP: -0.5348	Reactive groups: 1

Topological Properties
Globularity: 0.098856	Sterimol/B1: 2.28494	Sterimol/B2: 3.30732	Sterimol/B3: 3.71018
Sterimol/B4: 5.50336	Sterimol/L: 13.5999

Surface and Volume Properties
Accessible surface: 433.195	Positive charged surface: 290.359	Negative charged surface: 142.836	Volume: 207.5
Hydrophobic surface: 288.597	Hydrophilic surface: 144.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.