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MMsINC code: MMs03809606

Type: Neutral
Formula: C₁₀H₁₁N₃O₅

SMILES:

Oc1cnccc1\C=N\N(CC(O)=O)CC(O)=O

InChI:

InChI=1/C10H11N3O5/c14-8-4-11-2-1-7(8)3-12-13(5-9(15)16)6-10(17)18/h1-4,14H,5-6H2,(H,15,16)(H,17,18)/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6236 kcal/mol

Physical Properties
Molecular Weight: 253.214 g/mol	logS: 0.36978	SlogP: -0.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0713252	Sterimol/B1: 2.87463	Sterimol/B2: 3.87409	Sterimol/B3: 4.51918
Sterimol/B4: 5.59378	Sterimol/L: 12.5353

Surface and Volume Properties
Accessible surface: 453.777	Positive charged surface: 312.061	Negative charged surface: 141.716	Volume: 215.75
Hydrophobic surface: 211.977	Hydrophilic surface: 241.8

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03809607
PUBCHEM-ZINC06584982