BACHEM-ZINC01605642

MMsINC code: MMs00482435

• Type: Neutral
• Formula: C₄H₉N₃O₂
• SMILES: O=C(NCC(=O)N)CN
• InChI: InChI=1/C4H9N3O2/c5-1-4(9)7-2-3(6)8/h1-2,5H2,(H2,6,8)(H,7,9)

Potential Energy
Epot(MMFF94)=29.9052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.135 g/mol
• logS: 0.26697
• SlogP: -2.4534
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276981
• Sterimol/B1: 2.40588
• Sterimol/B2: 2.41716
• Sterimol/B3: 2.88945
• Sterimol/B4: 3.76432
• Sterimol/L: 11.5374

Surface and Volume Properties

• Accessible surface: 317.737
• Positive charged surface: 236.057
• Negative charged surface: 81.68
• Volume: 119
• Hydrophobic surface: 82.8665
• Hydrophilic surface: 234.8705

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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