MAYBRIDGE-ZINC04262660

MMsINC code: MMs02162586

• Type: Neutral
• Formula: C₅H₉N₃
• SMILES: n1cn(cc1CN)C
• InChI: InChI=1/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3

Potential Energy
Epot(MMFF94)=13.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.148 g/mol
• logS: 0.29905
• SlogP: 0.5044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0829698
• Sterimol/B1: 2.60518
• Sterimol/B2: 2.64
• Sterimol/B3: 2.73378
• Sterimol/B4: 4.18539
• Sterimol/L: 10.0205

Surface and Volume Properties

• Accessible surface: 301.215
• Positive charged surface: 255.024
• Negative charged surface: 46.1911
• Volume: 117
• Hydrophobic surface: 194.545
• Hydrophilic surface: 106.67

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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