OAKWOOD-ZINC04244051

MMsINC code: MMs02549247

• Type: Tautomer
• Formula: C₇H₁₅N₃+2
• SMILES: [nH+]1ccn(CCC)c1C[NH3+]
• InChI: InChI=1/C7H13N3/c1-2-4-10-5-3-9-7(10)6-8/h3,5H,2,4,6,8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=43.6378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.218 g/mol
• logS: 0.13995
• SlogP: -0.0131
• Reactive groups: 0

Topological Properties

• Globularity: 0.134254
• Sterimol/B1: 2.73298
• Sterimol/B2: 3.16945
• Sterimol/B3: 3.80862
• Sterimol/B4: 5.34178
• Sterimol/L: 9.9212

Surface and Volume Properties

• Accessible surface: 360.304
• Positive charged surface: 329.641
• Negative charged surface: 30.6629
• Volume: 159.375
• Hydrophobic surface: 174.974
• Hydrophilic surface: 185.33

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