ASINEX-ZINC01646629

MMsINC code: MMs00255548

• Type: Tautomer
• Formula: C₇H₁₃N₃+2
• SMILES: [nH+]1ccccc1NCC[NH3+]
• InChI: InChI=1/C7H11N3/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2,(H,9,10)/p+2

Potential Energy
Epot(MMFF94)=45.7095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.202 g/mol
• logS: 0.12296
• SlogP: -0.8455
• Reactive groups: 0

Topological Properties

• Globularity: 0.0239003
• Sterimol/B1: 2.37454
• Sterimol/B2: 2.37717
• Sterimol/B3: 2.53045
• Sterimol/B4: 4.89732
• Sterimol/L: 12.3796

Surface and Volume Properties

• Accessible surface: 358.006
• Positive charged surface: 300.397
• Negative charged surface: 57.6094
• Volume: 150.5
• Hydrophobic surface: 199.024
• Hydrophilic surface: 158.982

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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