MMsINC Database Search


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

MMsINC code: MMs01247954

Type: Ionized
Formula: C₆H₈N₂O₅-2

SMILES:

O=C([O-])C(NC(=O)N)CCC(=O)[O-]

InChI:

InChI=1/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.50498 kcal/mol

Physical Properties
Molecular Weight: 188.139 g/mol	logS: -0.30659	SlogP: -3.6967	Reactive groups: 0

Topological Properties
Globularity: 0.162709	Sterimol/B1: 2.83127	Sterimol/B2: 3.42113	Sterimol/B3: 4.53427
Sterimol/B4: 4.71179	Sterimol/L: 10.1002

Surface and Volume Properties
Accessible surface: 359.118	Positive charged surface: 180.444	Negative charged surface: 178.674	Volume: 153.875
Hydrophobic surface: 63.3573	Hydrophilic surface: 295.7607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01247953
ENAMINE-ZINC02093008