NCID-ZINC01676560

MMsINC code: MMs02311714

• Type: Ionized
• Formula: C₄H₆N₃O₃-
• SMILES: O=C(N(C(N)=N)C)C(=O)[O-]
• InChI: InChI=1/C4H7N3O3/c1-7(4(5)6)2(8)3(9)10/h1H3,(H3,5,6)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=7.96215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.11 g/mol
• logS: -0.44869
• SlogP: -2.91183
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656918
• Sterimol/B1: 2.09732
• Sterimol/B2: 2.2697
• Sterimol/B3: 3.03264
• Sterimol/B4: 5.36019
• Sterimol/L: 9.12498

Surface and Volume Properties

• Accessible surface: 292.888
• Positive charged surface: 163.763
• Negative charged surface: 129.125
• Volume: 118
• Hydrophobic surface: 62.9778
• Hydrophilic surface: 229.9102

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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