NCID-ZINC01601276

MMsINC code: MMs02254256

• Type: Ionized
• Formula: C₇H₁₆N₃O+
• SMILES: O=C(NC)N1CC[NH+](CC1)C
• InChI: InChI=1/C7H15N3O/c1-8-7(11)10-5-3-9(2)4-6-10/h3-6H2,1-2H3,(H,8,11)/p+1

Potential Energy
Epot(MMFF94)=11.3224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.225 g/mol
• logS: 0.47932
• SlogP: -1.8439
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989376
• Sterimol/B1: 2.66646
• Sterimol/B2: 3.44984
• Sterimol/B3: 3.76417
• Sterimol/B4: 4.1127
• Sterimol/L: 11.8754

Surface and Volume Properties

• Accessible surface: 371.645
• Positive charged surface: 345.497
• Negative charged surface: 26.1476
• Volume: 167
• Hydrophobic surface: 273.229
• Hydrophilic surface: 98.416

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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