PUBCHEM-ZINC05113375

MMsINC code: MMs03201645

• Type: Ionized
• Formula: C₄H₆N₃O₄-
• SMILES: O=C([O-])CCN(N=O)C(=O)N
• InChI: InChI=1/C4H7N3O4/c5-4(10)7(6-11)2-1-3(8)9/h1-2H2,(H2,5,10)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-17.9008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.109 g/mol
• logS: -0.28188
• SlogP: -1.8115
• Reactive groups: 0

Topological Properties

• Globularity: 0.175732
• Sterimol/B1: 2.74499
• Sterimol/B2: 3.18545
• Sterimol/B3: 3.25058
• Sterimol/B4: 4.42268
• Sterimol/L: 9.58612

Surface and Volume Properties

• Accessible surface: 301.196
• Positive charged surface: 143.726
• Negative charged surface: 157.47
• Volume: 123.125
• Hydrophobic surface: 129.415
• Hydrophilic surface: 171.781

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1