MMsINC Database Search


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MMsINC code: MMs03781550

Type: Neutral
Formula: C₁₀H₁₆N₂O₆

SMILES:

O=C1NC(=O)N(C=C1C)C(OC(CO)CO)CO

InChI:

InChI=1/C10H16N2O6/c1-6-2-12(10(17)11-9(6)16)8(5-15)18-7(3-13)4-14/h2,7-8,13-15H,3-5H2,1H3,(H,11,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2025 kcal/mol

Physical Properties
Molecular Weight: 260.246 g/mol	logS: 0.26024	SlogP: -1.8698	Reactive groups: 0

Topological Properties
Globularity: 0.197252	Sterimol/B1: 2.31845	Sterimol/B2: 3.97381	Sterimol/B3: 5.21234
Sterimol/B4: 5.65668	Sterimol/L: 12.9874

Surface and Volume Properties
Accessible surface: 467.242	Positive charged surface: 357.106	Negative charged surface: 110.136	Volume: 227.5
Hydrophobic surface: 242.345	Hydrophilic surface: 224.897

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.