MMsINC Database Search


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MMsINC code: MMs02441715

Type: Neutral
Formula: C₉H₁₂N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C(=O)C=CNC1=O

InChI:

InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-5(13)1-2-10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,16)/t4-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7166 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: 0.12835	SlogP: -2.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0897981	Sterimol/B1: 3.2902	Sterimol/B2: 3.46748	Sterimol/B3: 4.40365
Sterimol/B4: 4.44624	Sterimol/L: 11.9623

Surface and Volume Properties
Accessible surface: 406.641	Positive charged surface: 271.437	Negative charged surface: 135.203	Volume: 199.375
Hydrophobic surface: 180.416	Hydrophilic surface: 226.225

Pharmacophoric Properties
Hydrogen bond donors: 4	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.