MMsINC Database Search


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MMsINC code: MMs03493780

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(OC)=NC1=O

InChI:

InChI=1/C10H14N2O6/c1-17-6-2-3-12(10(16)11-6)9-8(15)7(14)5(4-13)18-9/h2-3,5,7-9,13-15H,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)=63.8027 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.20202	SlogP: -1.5804	Reactive groups: 0

Topological Properties
Globularity: 0.100859	Sterimol/B1: 2.70919	Sterimol/B2: 3.63163	Sterimol/B3: 3.82987
Sterimol/B4: 5.39482	Sterimol/L: 13.5927

Surface and Volume Properties
Accessible surface: 456.047	Positive charged surface: 331.994	Negative charged surface: 124.052	Volume: 219.5
Hydrophobic surface: 249.468	Hydrophilic surface: 206.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.