PUBCHEM-ZINC06175321

MMsINC code: MMs03581454

• Type: Neutral
• Formula: C₃H₈N₂O₄
• SMILES: OC(=O)C(NN(O)O)C
• InChI: InChI=1/C3H8N2O4/c1-2(3(6)7)4-5(8)9/h2,4,8-9H,1H3,(H,6,7)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=10.4662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.107 g/mol
• logS: 0.80834
• SlogP: -0.9555
• Reactive groups: 0

Topological Properties

• Globularity: 0.102336
• Sterimol/B1: 2.07249
• Sterimol/B2: 2.74463
• Sterimol/B3: 2.8318
• Sterimol/B4: 4.95709
• Sterimol/L: 9.85989

Surface and Volume Properties

• Accessible surface: 303.978
• Positive charged surface: 179.961
• Negative charged surface: 124.017
• Volume: 112.5
• Hydrophobic surface: 64.7464
• Hydrophilic surface: 239.2316

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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