NCID-ZINC05368310

MMsINC code: MMs02454705

• Type: Ionized
• Formula: C₄H₇N₂O₃-
• SMILES: O=C([O-])C(N(N=O)C)C
• InChI: InChI=1/C4H8N2O3/c1-3(4(7)8)6(2)5-9/h3H,1-2H3,(H,7,8)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=30.0377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.111 g/mol
• logS: -0.37433
• SlogP: -1.262
• Reactive groups: 0

Topological Properties

• Globularity: 0.281398
• Sterimol/B1: 2.47974
• Sterimol/B2: 3.21477
• Sterimol/B3: 3.79425
• Sterimol/B4: 4.84614
• Sterimol/L: 8.40497

Surface and Volume Properties

• Accessible surface: 287.464
• Positive charged surface: 152.525
• Negative charged surface: 134.94
• Volume: 113.375
• Hydrophobic surface: 192.175
• Hydrophilic surface: 95.289

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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