APOLLO-ZINC01483569

MMsINC code: MMs00049261

• Type: Neutral
• Formula: C₅H₉N₃O₂
• SMILES: OC(=O)CN1CCNC1=N
• InChI: InChI=1/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)

Potential Energy
Epot(MMFF94)=0.855729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.146 g/mol
• logS: 0.15622
• SlogP: -1.08903
• Reactive groups: 0

Topological Properties

• Globularity: 0.154604
• Sterimol/B1: 2.80219
• Sterimol/B2: 3.01847
• Sterimol/B3: 3.20725
• Sterimol/B4: 4.76044
• Sterimol/L: 9.96204

Surface and Volume Properties

• Accessible surface: 313.098
• Positive charged surface: 234.89
• Negative charged surface: 78.2085
• Volume: 130.5
• Hydrophobic surface: 104.989
• Hydrophilic surface: 208.109

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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