OAKWOOD-ZINC04298888

MMsINC code: MMs02552460

• Type: Ionized
• Formula: C₆H₁₄N₃O+
• SMILES: O=C1NCCN(C1)CC[NH3+]
• InChI: InChI=1/C6H13N3O/c7-1-3-9-4-2-8-6(10)5-9/h1-5,7H2,(H,8,10)/p+1

Potential Energy
Epot(MMFF94)=45.3275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.198 g/mol
• logS: 0.52319
• SlogP: -2.3399
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850607
• Sterimol/B1: 2.67362
• Sterimol/B2: 2.71831
• Sterimol/B3: 3.21703
• Sterimol/B4: 5.32186
• Sterimol/L: 10.8677

Surface and Volume Properties

• Accessible surface: 344.303
• Positive charged surface: 300.545
• Negative charged surface: 43.7586
• Volume: 147.625
• Hydrophobic surface: 180.282
• Hydrophilic surface: 164.021

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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