MMsINC Database Search


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MMsINC code: MMs02443182

Type: Ionized
Formula: C₆H₇N₂O₄-

SMILES:

O=C1NC(=O)NC1(CC(=O)[O-])C

InChI:

InChI=1/C6H8N2O4/c1-6(2-3(9)10)4(11)7-5(12)8-6/h2H2,1H3,(H,9,10)(H2,7,8,11,12)/p-1/t6-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.5449 kcal/mol

Physical Properties
Molecular Weight: 171.132 g/mol	logS: -0.6059	SlogP: -2.2755	Reactive groups: 0

Topological Properties
Globularity: 0.353755	Sterimol/B1: 2.13187	Sterimol/B2: 2.55553	Sterimol/B3: 4.51597
Sterimol/B4: 4.86648	Sterimol/L: 9.76963

Surface and Volume Properties
Accessible surface: 320.507	Positive charged surface: 163.721	Negative charged surface: 156.786	Volume: 138.375
Hydrophobic surface: 76.0751	Hydrophilic surface: 244.4319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02443181
NCID-ZINC05120965