ACDBLOCKS-ZINC01563631

MMsINC code: MMs00000356

• Type: Ionized
• Formula: C₅H₁₀N₃+
• SMILES: [NH3+]CCn1ccnc1
• InChI: InChI=1/C5H9N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3,6H2/p+1

Potential Energy
Epot(MMFF94)=10.9491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.156 g/mol
• logS: 0.44992
• SlogP: -0.6086
• Reactive groups: 0

Topological Properties

• Globularity: 0.100365
• Sterimol/B1: 2.50771
• Sterimol/B2: 3.01964
• Sterimol/B3: 3.13355
• Sterimol/B4: 4.16559
• Sterimol/L: 10.1059

Surface and Volume Properties

• Accessible surface: 305.97
• Positive charged surface: 264.207
• Negative charged surface: 41.7624
• Volume: 120.5
• Hydrophobic surface: 183.009
• Hydrophilic surface: 122.961

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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