MMsINC Database Search


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MMsINC code: MMs02476800

Type: Neutral
Formula: C₁₀H₁₅N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NOC

InChI:

InChI=1/C10H15N3O6/c1-18-12-6-2-3-13(10(17)11-6)9-8(16)7(15)5(4-14)19-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5121 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: -0.22098	SlogP: -2.0758	Reactive groups: 0

Topological Properties
Globularity: 0.0555478	Sterimol/B1: 2.91469	Sterimol/B2: 3.95317	Sterimol/B3: 4.60948
Sterimol/B4: 4.62523	Sterimol/L: 14.404

Surface and Volume Properties
Accessible surface: 471.229	Positive charged surface: 334.693	Negative charged surface: 136.536	Volume: 229.5
Hydrophobic surface: 234.652	Hydrophilic surface: 236.577

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.