PUBCHEM-ZINC01529355

MMsINC code: MMs02812869

• Type: Neutral
• Formula: C₃H₇N₃O₃
• SMILES: OC(=O)C(NC(=O)N)N
• InChI: InChI=1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1

Potential Energy
Epot(MMFF94)=-15.1128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.107 g/mol
• logS: 0.72175
• SlogP: -1.9759
• Reactive groups: 0

Topological Properties

• Globularity: 0.146092
• Sterimol/B1: 3.02161
• Sterimol/B2: 3.02972
• Sterimol/B3: 3.21117
• Sterimol/B4: 3.7676
• Sterimol/L: 9.84707

Surface and Volume Properties

• Accessible surface: 297.744
• Positive charged surface: 193.33
• Negative charged surface: 104.414
• Volume: 107.625
• Hydrophobic surface: 12.3125
• Hydrophilic surface: 285.4315

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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