NCID-ZINC01726525

MMsINC code: MMs02350236

• Type: Neutral
• Formula: C₄H₈N₂O₄
• SMILES: OC(=O)CNC(=O)NCO
• InChI: InChI=1/C4H8N2O4/c7-2-6-4(10)5-1-3(8)9/h7H,1-2H2,(H,8,9)(H2,5,6,10)

Potential Energy
Epot(MMFF94)=-29.2608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.118 g/mol
• logS: 0.89687
• SlogP: -1.68
• Reactive groups: 1

Topological Properties

• Globularity: 0.0372739
• Sterimol/B1: 2.41558
• Sterimol/B2: 2.56454
• Sterimol/B3: 2.86508
• Sterimol/B4: 3.76449
• Sterimol/L: 12.1271

Surface and Volume Properties

• Accessible surface: 325.503
• Positive charged surface: 225.685
• Negative charged surface: 99.8181
• Volume: 123.25
• Hydrophobic surface: 73.0088
• Hydrophilic surface: 252.4942

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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