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MMsINC code: MMs00540558

Type: Neutral
Formula: C₁₀H₁₂N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1

InChI:

InChI=1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8274 kcal/mol

Physical Properties
Molecular Weight: 284.228 g/mol	logS: -0.4649	SlogP: -2.1346	Reactive groups: 0

Topological Properties
Globularity: 0.10291	Sterimol/B1: 2.19869	Sterimol/B2: 3.37749	Sterimol/B3: 3.7918
Sterimol/B4: 5.52349	Sterimol/L: 13.4683

Surface and Volume Properties
Accessible surface: 455.996	Positive charged surface: 309.783	Negative charged surface: 146.212	Volume: 223.25
Hydrophobic surface: 152.624	Hydrophilic surface: 303.372

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00540559
CHEMBLOCK-ZINC03870267