IBS-ZINC02430554

MMsINC code: MMs01861617

• Type: Ionized
• Formula: C₆H₁₄N₃O+
• SMILES: O1CCCC1CNC(=[NH2+])N
• InChI: InChI=1/C6H13N3O/c7-6(8)9-4-5-2-1-3-10-5/h5H,1-4H2,(H4,7,8,9)/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-54.214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.198 g/mol
• logS: -0.58171
• SlogP: -2.1712
• Reactive groups: 0

Topological Properties

• Globularity: 0.0883895
• Sterimol/B1: 2.41522
• Sterimol/B2: 3.28178
• Sterimol/B3: 3.56168
• Sterimol/B4: 4.01819
• Sterimol/L: 11.2365

Surface and Volume Properties

• Accessible surface: 349.082
• Positive charged surface: 302.203
• Negative charged surface: 46.8789
• Volume: 147.375
• Hydrophobic surface: 194.175
• Hydrophilic surface: 154.907

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1