MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03213658

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.9755 kcal/mol

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

Topological Properties
Globularity: 0.208461	Sterimol/B1: 2.35999	Sterimol/B2: 3.51655	Sterimol/B3: 4.21949
Sterimol/B4: 5.36579	Sterimol/L: 9.2031

Surface and Volume Properties
Accessible surface: 342.391	Positive charged surface: 203.779	Negative charged surface: 138.612	Volume: 145.375
Hydrophobic surface: 65.1228	Hydrophilic surface: 277.2682

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03213659
PUBCHEM-ZINC05157192