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MMsINC code: MMs03782710

Type: Neutral
Formula: C₁₀H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C2C(=NC1=O)NOC2

InChI:

InChI=1/C10H13N3O6/c14-2-5-6(15)7(16)9(19-5)13-1-4-3-18-12-8(4)11-10(13)17/h1,5-7,9,14-16H,2-3H2,(H,11,12,17)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7756 kcal/mol

Physical Properties
Molecular Weight: 271.229 g/mol	logS: -0.37941	SlogP: -2.3218	Reactive groups: 0

Topological Properties
Globularity: 0.0970869	Sterimol/B1: 2.66656	Sterimol/B2: 3.67402	Sterimol/B3: 3.87903
Sterimol/B4: 4.97301	Sterimol/L: 13.272

Surface and Volume Properties
Accessible surface: 449.503	Positive charged surface: 313.525	Negative charged surface: 135.977	Volume: 219.875
Hydrophobic surface: 162.353	Hydrophilic surface: 287.15

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.