PUBCHEM-ZINC01847713

MMsINC code: MMs02824633

• Type: Neutral
• Formula: C₃H₇N₃O₃
• SMILES: OC(=O)CN(N)C(=O)N
• InChI: InChI=1/C3H7N3O3/c4-3(9)6(5)1-2(7)8/h1,5H2,(H2,4,9)(H,7,8)

Potential Energy
Epot(MMFF94)=23.259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.107 g/mol
• logS: 0.31391
• SlogP: -1.6746
• Reactive groups: 0

Topological Properties

• Globularity: 0.132225
• Sterimol/B1: 2.30529
• Sterimol/B2: 3.29861
• Sterimol/B3: 3.8406
• Sterimol/B4: 3.94075
• Sterimol/L: 9.52326

Surface and Volume Properties

• Accessible surface: 284.58
• Positive charged surface: 185.806
• Negative charged surface: 98.774
• Volume: 107.75
• Hydrophobic surface: 30.4994
• Hydrophilic surface: 254.0806

Pharmacophoric Properties

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