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MMsINC code: MMs03209839

Type: Neutral
Formula: C₆H₈N₂O₅

SMILES:

O=C1NC(CC(N1)C(O)=O)C(O)=O

InChI:

InChI=1/C6H8N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h2-3H,1H2,(H,9,10)(H,11,12)(H2,7,8,13)/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.60246 kcal/mol

Physical Properties
Molecular Weight: 188.139 g/mol	logS: 0.05338	SlogP: -1.4043	Reactive groups: 0

Topological Properties
Globularity: 0.0990247	Sterimol/B1: 2.71645	Sterimol/B2: 2.845	Sterimol/B3: 3.13203
Sterimol/B4: 5.69289	Sterimol/L: 10.1381

Surface and Volume Properties
Accessible surface: 347.432	Positive charged surface: 205.67	Negative charged surface: 141.761	Volume: 146.375
Hydrophobic surface: 63.8784	Hydrophilic surface: 283.5536

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03209840
PUBCHEM-ZINC05134861