FDA-ZINC00388081

MMsINC code: MMs01725120

• Type: Neutral
• Formula: C₅H₉N₃
• SMILES: [nH]1cc(nc1)CCN
• InChI: InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=6.89884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.148 g/mol
• logS: 0.13159
• SlogP: -0.08913
• Reactive groups: 0

Topological Properties

• Globularity: 0.0755075
• Sterimol/B1: 2.5376
• Sterimol/B2: 2.77818
• Sterimol/B3: 3.13999
• Sterimol/B4: 4.35162
• Sterimol/L: 10.0849

Surface and Volume Properties

• Accessible surface: 301.294
• Positive charged surface: 248.563
• Negative charged surface: 52.7313
• Volume: 115.625
• Hydrophobic surface: 167.036
• Hydrophilic surface: 134.258

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