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MMsINC code: MMs02222197

Type: Neutral
Formula: C₁₀H₁₀N₄O₆

SMILES:

O=C1NC(=O)Nc2n(cnc12)C(OC(CO)C=O)C=O

InChI:

InChI=1/C10H10N4O6/c15-1-5(2-16)20-6(3-17)14-4-11-7-8(14)12-10(19)13-9(7)18/h1,3-6,16H,2H2,(H2,12,13,18,19)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0912 kcal/mol

Physical Properties
Molecular Weight: 282.212 g/mol	logS: -0.78624	SlogP: -1.4722	Reactive groups: 1

Topological Properties
Globularity: 0.139219	Sterimol/B1: 2.834	Sterimol/B2: 3.21028	Sterimol/B3: 4.72893
Sterimol/B4: 5.34503	Sterimol/L: 12.9615

Surface and Volume Properties
Accessible surface: 452.32	Positive charged surface: 276.432	Negative charged surface: 175.889	Volume: 224.375
Hydrophobic surface: 132.512	Hydrophilic surface: 319.808

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.