NCID-ZINC01653396

MMsINC code: MMs02292428

• Type: Neutral
• Formula: C₆H₁₇N₃O
• SMILES: O(NCCCN)CCCN
• InChI: InChI=1/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2

Potential Energy
Epot(MMFF94)=3.43293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.222 g/mol
• logS: 0.78327
• SlogP: -0.7948
• Reactive groups: 1

Topological Properties

• Globularity: 0.0267268
• Sterimol/B1: 2.39516
• Sterimol/B2: 2.51403
• Sterimol/B3: 2.89927
• Sterimol/B4: 3.22024
• Sterimol/L: 15.2838

Surface and Volume Properties

• Accessible surface: 404.937
• Positive charged surface: 352.367
• Negative charged surface: 52.5702
• Volume: 163.375
• Hydrophobic surface: 251.053
• Hydrophilic surface: 153.884

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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