MMsINC Database Search


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MMsINC code: MMs03660746

Type: Ionized
Formula: C₆H₇N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)CC1N

InChI:

InChI=1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0162 kcal/mol

Physical Properties
Molecular Weight: 171.132 g/mol	logS: -0.02284	SlogP: -3.1775	Reactive groups: 0

Topological Properties
Globularity: 0.142806	Sterimol/B1: 2.80186	Sterimol/B2: 3.02648	Sterimol/B3: 3.50982
Sterimol/B4: 5.01972	Sterimol/L: 10.8555

Surface and Volume Properties
Accessible surface: 329.414	Positive charged surface: 177.783	Negative charged surface: 151.631	Volume: 140.5
Hydrophobic surface: 100.367	Hydrophilic surface: 229.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs03660745
PUBCHEM-ZINC06293246