MMsINC Database Search


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MMsINC code: MMs03781485

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(CO)C(OC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H14N2O6/c1-5-2-12(9(16)11-8(5)15)10-17-6(3-13)7(4-14)18-10/h2,6-7,10,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0375 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: 0.21046	SlogP: -1.5058	Reactive groups: 0

Topological Properties
Globularity: 0.110303	Sterimol/B1: 3.26088	Sterimol/B2: 3.75444	Sterimol/B3: 3.9262
Sterimol/B4: 5.38292	Sterimol/L: 11.9105

Surface and Volume Properties
Accessible surface: 446.834	Positive charged surface: 307.572	Negative charged surface: 139.262	Volume: 217.875
Hydrophobic surface: 221.256	Hydrophilic surface: 225.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.