CHEMBLOCK-ZINC02553875

MMsINC code: MMs00532917

• Type: Ionized
• Formula: C₆H₁₂N₃+
• SMILES: [NH3+]C(Cn1ccnc1)C
• InChI: InChI=1/C6H11N3/c1-6(7)4-9-3-2-8-5-9/h2-3,5-6H,4,7H2,1H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=11.7471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.183 g/mol
• logS: 0.12271
• SlogP: -0.2201
• Reactive groups: 0

Topological Properties

• Globularity: 0.200094
• Sterimol/B1: 2.86977
• Sterimol/B2: 3.03621
• Sterimol/B3: 3.05144
• Sterimol/B4: 3.68063
• Sterimol/L: 10.2868

Surface and Volume Properties

• Accessible surface: 322.304
• Positive charged surface: 263.228
• Negative charged surface: 59.0762
• Volume: 139.75
• Hydrophobic surface: 207.348
• Hydrophilic surface: 114.956

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1