PUBCHEM-ZINC05113505

MMsINC code: MMs03201757

• Type: Ionized
• Formula: C₅H₁₄N₃O₂+
• SMILES: OC(=O)NCCNCC[NH3+]
• InChI: InChI=1/C5H13N3O2/c6-1-2-7-3-4-8-5(9)10/h7-8H,1-4,6H2,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=-20.1559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.186 g/mol
• logS: 1.13849
• SlogP: -1.9145
• Reactive groups: 0

Topological Properties

• Globularity: 0.057632
• Sterimol/B1: 2.70068
• Sterimol/B2: 3.09356
• Sterimol/B3: 3.10629
• Sterimol/B4: 3.31986
• Sterimol/L: 13.1268

Surface and Volume Properties

• Accessible surface: 372.003
• Positive charged surface: 312.679
• Negative charged surface: 59.3245
• Volume: 148.5
• Hydrophobic surface: 144.53
• Hydrophilic surface: 227.473

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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