MMsINC Database Search


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MMsINC code: MMs02222200

Type: Neutral
Formula: C₁₀H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C10H12N2O6/c1-6-2-12(10(17)11-9(6)16)8(5-15)18-7(3-13)4-14/h2-3,5,7-8,14H,4H2,1H3,(H,11,16,17)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2123 kcal/mol

Physical Properties
Molecular Weight: 256.214 g/mol	logS: -0.20994	SlogP: -1.4566	Reactive groups: 1

Topological Properties
Globularity: 0.254135	Sterimol/B1: 2.53088	Sterimol/B2: 4.11496	Sterimol/B3: 4.24129
Sterimol/B4: 6.0396	Sterimol/L: 11.3279

Surface and Volume Properties
Accessible surface: 447.842	Positive charged surface: 280.182	Negative charged surface: 167.659	Volume: 215.375
Hydrophobic surface: 185.2	Hydrophilic surface: 262.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.