MMsINC Database Search


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MMsINC code: MMs02428846

Type: Neutral
Formula: C₉H₁₂N₂O₆

SMILES:

O1C(C2=CNC(=O)NC2=O)C(O)C(O)C1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8665 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: -0.1065	SlogP: -2.8088	Reactive groups: 0

Topological Properties
Globularity: 0.137992	Sterimol/B1: 2.49141	Sterimol/B2: 2.8952	Sterimol/B3: 4.16257
Sterimol/B4: 5.47358	Sterimol/L: 12.5673

Surface and Volume Properties
Accessible surface: 406.717	Positive charged surface: 279.401	Negative charged surface: 127.316	Volume: 195.5
Hydrophobic surface: 131.506	Hydrophilic surface: 275.211

Pharmacophoric Properties
Hydrogen bond donors: 5	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.